1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate

C11H7N4O2- — CID 23171321

IUPAC1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate
SMILESO=C([O-])c1cn(-c2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C11H8N4O2/c16-10(17)9-5-15(6-12-9)11-13-7-3-1-2-4-8(7)14-11/h1-6H,(H,13,14)(H,16,17)/p-1
InChIKeyROQIWLZTFRYHPT-UHFFFAOYSA-M
MW227.20 g/mol
LogP0.11
Rot. Bonds2

About 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate

1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate (PubChem CID 23171321) has the molecular formula C11H7N4O2- and a molecular weight of 227.20 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate
PubChem CID23171321
Molecular FormulaC11H7N4O2-
Molecular Weight227.20 g/mol
Exact Mass227.06
IUPAC Name1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate
SMILESO=C([O-])c1cn(-c2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C11H8N4O2/c16-10(17)9-5-15(6-12-9)11-13-7-3-1-2-4-8(7)14-11/h1-6H,(H,13,14)(H,16,17)/p-1
InChIKeyROQIWLZTFRYHPT-UHFFFAOYSA-M
XLogP0.11
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)imidazole-4-carboxylic acid
CID 71564696
2-(1H-benzimidazol-2-yl)benzoate;copper(1+)
CID 174857588
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid
CID 46397573
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
2-pyrazol-1-yl-1H-benzimidazole
CID 639420
ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
CID 82589825
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
methyl 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496115

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate?
The IUPAC name of 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate (CID 23171321) is 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate is O=C([O-])c1cn(-c2nc3ccccc3[nH]2)cn1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate?
The InChIKey is ROQIWLZTFRYHPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N4O2/c16-10(17)9-5-15(6-12-9)11-13-7-3-1-2-4-8(7)14-11/h1-6H,(H,13,14)(H,16,17)/p-1.
What are the key properties of 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate?
1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate has a molecular weight of 227.20 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)imidazole-4-carboxylate is sourced from PubChem (CID 23171321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).