2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid

C16H14N4O4 — CID 71243108

IUPAC2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
SMILESCNc1ccc(C(=O)O)cc1Nc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C16H14N4O4/c1-17-10-4-2-8(14(21)22)6-12(10)19-16-18-11-5-3-9(15(23)24)7-13(11)20-16/h2-7,17H,1H3,(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyHMRKKKMVTRZOHB-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.74
Rot. Bonds5

About 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid

2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid (PubChem CID 71243108) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
PubChem CID71243108
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
SMILESCNc1ccc(C(=O)O)cc1Nc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C16H14N4O4/c1-17-10-4-2-8(14(21)22)6-12(10)19-16-18-11-5-3-9(15(23)24)7-13(11)20-16/h2-7,17H,1H3,(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyHMRKKKMVTRZOHB-UHFFFAOYSA-N
XLogP2.74
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromoanilino)-3H-benzimidazole-5-carboxylic acid
CID 68520464
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
2-(1,3-thiazol-2-ylamino)-3H-benzimidazole-5-carboxylic acid
CID 87456745
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563075
2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
CID 54123271
2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid
CID 82563089
[2-(methylamino)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 145234818
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
CID 50878352
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041

Frequently Asked Questions

What is the IUPAC name of 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid (CID 71243108) is 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid is CNc1ccc(C(=O)O)cc1Nc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is HMRKKKMVTRZOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-17-10-4-2-8(14(21)22)6-12(10)19-16-18-11-5-3-9(15(23)24)7-13(11)20-16/h2-7,17H,1H3,(H,21,22)(H,23,24)(H2,18,19,20).
What are the key properties of 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid?
2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 71243108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).