1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)

C44H52N8O12V34 — CID 158154236

IUPAC1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)
SMILESCCO.CCO.COC(=O)c1ccc2c(c1)[nH]c(=O)n2C.COC(=O)c1ccc2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)O)ccc2n1C.Cn1c(=O)[nH]c2cc(C(=O)O)ccc21.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/C11H12N2O2.C10H10N2O3.C10H10N2O2.C9H8N2O3.2C2H6O.34V/c1-7-12-9-6-8(11(14)15-3)4-5-10(9)13(7)2;1-12-8-4-3-6(9(13)15-2)5-7(8)11-10(12)14;1-6-11-8-5-7(10(13)14)3-4-9(8)12(6)2;1-11-7-3-2-5(8(12)13)4-6(7)10-9(11)14;2*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-6H,1-3H3;3-5H,1-2H3,(H,11,14);3-5H,1-2H3,(H,13,14);2-4H,1H3,(H,10,14)(H,12,13);2*3H,2H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyFVMFTWBAJSAHGG-UHFFFAOYSA-N
MW2617.04 g/mol
LogP4.38
Rot. Bonds4

About 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)

1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium) (PubChem CID 158154236) has the molecular formula C44H52N8O12V34 and a molecular weight of 2617.04 g/mol. Its IUPAC name is 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium).

Molecular Properties

Compound Name1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)
PubChem CID158154236
Molecular FormulaC44H52N8O12V34
Molecular Weight2617.04 g/mol
Exact Mass2616.47
IUPAC Name1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)
SMILESCCO.CCO.COC(=O)c1ccc2c(c1)[nH]c(=O)n2C.COC(=O)c1ccc2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)O)ccc2n1C.Cn1c(=O)[nH]c2cc(C(=O)O)ccc21.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/C11H12N2O2.C10H10N2O3.C10H10N2O2.C9H8N2O3.2C2H6O.34V/c1-7-12-9-6-8(11(14)15-3)4-5-10(9)13(7)2;1-12-8-4-3-6(9(13)15-2)5-7(8)11-10(12)14;1-6-11-8-5-7(10(13)14)3-4-9(8)12(6)2;1-11-7-3-2-5(8(12)13)4-6(7)10-9(11)14;2*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-6H,1-3H3;3-5H,1-2H3,(H,11,14);3-5H,1-2H3,(H,13,14);2-4H,1H3,(H,10,14)(H,12,13);2*3H,2H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyFVMFTWBAJSAHGG-UHFFFAOYSA-N
XLogP4.38
TPSA278.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002617.04
LogP ≤ 54.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium) with MolForge

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Related Compounds

methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
Ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-1H-benzimidazole-5-carboxylate
CID 90682067
Methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate
CID 10028660
2-(3-isopropyl-2-oxo-2,3-dihydro-benzoimidazol-1-ylmethyl)-1-(3-methyl-butyl)-1H-benzoimidazole-5 carboxylic acid
CID 22349341
3-(3-Methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 22349357
1-[4-[5-Carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
CID 165146904
Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
CID 165146906
US11787802, Example 48
CID 169489622
1-(3-Methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 44442500
Methyl 1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylate
CID 44442503
methyl (4S)-4-[(phenylcarbamoylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
CID 75410930

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)?
The IUPAC name of 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium) (CID 158154236) is 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium).
What is the SMILES notation for 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)?
The canonical SMILES for 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium) is CCO.CCO.COC(=O)c1ccc2c(c1)[nH]c(=O)n2C.COC(=O)c1ccc2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)O)ccc2n1C.Cn1c(=O)[nH]c2cc(C(=O)O)ccc21.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].
What is the InChIKey of 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)?
The InChIKey is FVMFTWBAJSAHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C10H10N2O3.C10H10N2O2.C9H8N2O3.2C2H6O.34V/c1-7-12-9-6-8(11(14)15-3)4-5-10(9)13(7)2;1-12-8-4-3-6(9(13)15-2)5-7(8)11-10(12)14;1-6-11-8-5-7(10(13)14)3-4-9(8)12(6)2;1-11-7-3-2-5(8(12)13)4-6(7)10-9(11)14;2*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-6H,1-3H3;3-5H,1-2H3,(H,11,14);3-5H,1-2H3,(H,13,14);2-4H,1H3,(H,10,14)(H,12,13);2*3H,2H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium)?
1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium) has a molecular weight of 2617.04 g/mol, XLogP of 4.38, 4 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylbenzimidazole-5-carboxylic acid;ethanol;methyl 1,2-dimethylbenzimidazole-5-carboxylate;methyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate;1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid;(vanadium) is sourced from PubChem (CID 158154236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).