6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride

C54H48ClN21O12 — CID 158223462

IUPAC6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCc1c(N)cc(C#N)c2[nH]cnc12.Cc1c(N)cc(C(N)=O)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C#N)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C(=O)O)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C(N)=O)c2[nH]cnc12.Cc1ccc(C(=O)O)c2[nH]cnc12.Cl
InChIInChI=1S/C9H8N4O3.C9H6N4O2.C9H10N4O.C9H8N4.C9H7N3O4.C9H8N2O2.ClH/c1-4-6(13(15)16)2-5(9(10)14)8-7(4)11-3-12-8;1-5-7(13(14)15)2-6(3-10)9-8(5)11-4-12-9;1-4-6(10)2-5(9(11)14)8-7(4)12-3-13-8;1-5-7(11)2-6(3-10)9-8(5)12-4-13-9;1-4-6(12(15)16)2-5(9(13)14)8-7(4)10-3-11-8;1-5-2-3-6(9(12)13)8-7(5)10-4-11-8;/h2-3H,1H3,(H2,10,14)(H,11,12);2,4H,1H3,(H,11,12);2-3H,10H2,1H3,(H2,11,14)(H,12,13);2,4H,11H2,1H3,(H,12,13);2-3H,1H3,(H,10,11)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13);1H
InChIKeyZHZFHGHSCAUCEI-UHFFFAOYSA-N
MW1218.57 g/mol
LogP7.88
Rot. Bonds7

About 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride

6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride (PubChem CID 158223462) has the molecular formula C54H48ClN21O12 and a molecular weight of 1218.57 g/mol. Its IUPAC name is 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride
PubChem CID158223462
Molecular FormulaC54H48ClN21O12
Molecular Weight1218.57 g/mol
Exact Mass1217.35
IUPAC Name6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCc1c(N)cc(C#N)c2[nH]cnc12.Cc1c(N)cc(C(N)=O)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C#N)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C(=O)O)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C(N)=O)c2[nH]cnc12.Cc1ccc(C(=O)O)c2[nH]cnc12.Cl
InChIInChI=1S/C9H8N4O3.C9H6N4O2.C9H10N4O.C9H8N4.C9H7N3O4.C9H8N2O2.ClH/c1-4-6(13(15)16)2-5(9(10)14)8-7(4)11-3-12-8;1-5-7(13(14)15)2-6(3-10)9-8(5)11-4-12-9;1-4-6(10)2-5(9(11)14)8-7(4)12-3-13-8;1-5-7(11)2-6(3-10)9-8(5)12-4-13-9;1-4-6(12(15)16)2-5(9(13)14)8-7(4)10-3-11-8;1-5-2-3-6(9(12)13)8-7(5)10-4-11-8;/h2-3H,1H3,(H2,10,14)(H,11,12);2,4H,1H3,(H,11,12);2-3H,10H2,1H3,(H2,11,14)(H,12,13);2,4H,11H2,1H3,(H,12,13);2-3H,1H3,(H,10,11)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13);1H
InChIKeyZHZFHGHSCAUCEI-UHFFFAOYSA-N
XLogP7.88
TPSA561.90 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001218.57
LogP ≤ 57.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride (CID 158223462) is 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride is Cc1c(N)cc(C#N)c2[nH]cnc12.Cc1c(N)cc(C(N)=O)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C#N)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C(=O)O)c2[nH]cnc12.Cc1c([N+](=O)[O-])cc(C(N)=O)c2[nH]cnc12.Cc1ccc(C(=O)O)c2[nH]cnc12.Cl.
What is the InChIKey of 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is ZHZFHGHSCAUCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3.C9H6N4O2.C9H10N4O.C9H8N4.C9H7N3O4.C9H8N2O2.ClH/c1-4-6(13(15)16)2-5(9(10)14)8-7(4)11-3-12-8;1-5-7(13(14)15)2-6(3-10)9-8(5)11-4-12-9;1-4-6(10)2-5(9(11)14)8-7(4)12-3-13-8;1-5-7(11)2-6(3-10)9-8(5)12-4-13-9;1-4-6(12(15)16)2-5(9(13)14)8-7(4)10-3-11-8;1-5-2-3-6(9(12)13)8-7(5)10-4-11-8;/h2-3H,1H3,(H2,10,14)(H,11,12);2,4H,1H3,(H,11,12);2-3H,10H2,1H3,(H2,11,14)(H,12,13);2,4H,11H2,1H3,(H,12,13);2-3H,1H3,(H,10,11)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13);1H.
What are the key properties of 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride?
6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 1218.57 g/mol, XLogP of 7.88, 7 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-methyl-3H-benzimidazole-4-carbonitrile;6-amino-7-methyl-3H-benzimidazole-4-carboxamide;7-methyl-3H-benzimidazole-4-carboxylic acid;7-methyl-6-nitro-3H-benzimidazole-4-carbonitrile;7-methyl-6-nitro-3H-benzimidazole-4-carboxamide;7-methyl-6-nitro-3H-benzimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 158223462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).