Name: Name:Benzoic acid, 4,5-di-1H-imidazol-1-yl-2-nitro-, methyl ester
Brand: Angene
SKU: AG000OB6
Rating: 90 (10 reviews)

Benzoic acid, 4,5-di-1H-imidazol-1-yl-2-nitro-, methyl ester

CAS No.:

1256633-33-6

Catalog Number:

AG000OB6

Molecular Formula:

C14H11N5O4

Molecular Weight:

313.2682

Catalog Number:

AG000OB6

Chemical Name:

Benzoic acid, 4,5-di-1H-imidazol-1-yl-2-nitro-, methyl ester

CAS Number:

1256633-33-6

Molecular Formula:

C14H11N5O4

Molecular Weight:

313.2682

MDL Number:

MFCD18071029

IUPAC Name:

methyl 4,5-di(imidazol-1-yl)-2-nitrobenzoate

InChI:

InChI=1S/C14H11N5O4/c1-23-14(20)10-6-12(17-4-2-15-8-17)13(7-11(10)19(21)22)18-5-3-16-9-18/h2-9H,1H3

InChI Key:

WDEMOZOGTCVBEX-UHFFFAOYSA-N

SMILES:

COC(=O)c1cc(n2cncc2)c(cc1[N+](=O)[O-])n1cncc1

Complexity:

457

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

313.081g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

313.273g/mol

Monoisotopic Mass:

313.081g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

108A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.1