Name: Name:Benzoic acid, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-
Brand: Angene
SKU: AG000XLO
Rating: 90 (10 reviews)

Benzoic acid, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-

CAS No.:

127971-53-3

Catalog Number:

AG000XLO

Molecular Formula:

C13H17N3O6

Molecular Weight:

311.2906

Catalog Number:

AG000XLO

Chemical Name:

Benzoic acid, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-

CAS Number:

127971-53-3

Molecular Formula:

C13H17N3O6

Molecular Weight:

311.2906

MDL Number:

MFCD01661407

IUPAC Name:

2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid

InChI:

InChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)

InChI Key:

OYOCXOGNLMMZMC-UHFFFAOYSA-N

SMILES:

CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-])CC

Complexity:

429

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

311.112g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

311.294g/mol

Monoisotopic Mass:

311.112g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

141A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.9