2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid

C15H14N2O2 — CID 95211368

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1
InChIInChI=1S/C15H14N2O2/c18-15(19)10-3-4-12-13(7-10)17-14(16-12)11-6-8-1-2-9(11)5-8/h1-4,7-9,11H,5-6H2,(H,16,17)(H,18,19)/t8-,9+,11+/m0/s1
InChIKeyGPCHOYPRXHAIBE-IQJOONFLSA-N
MW254.29 g/mol
LogP2.94
Rot. Bonds2

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid

2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 95211368) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID95211368
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1
InChIInChI=1S/C15H14N2O2/c18-15(19)10-3-4-12-13(7-10)17-14(16-12)11-6-8-1-2-9(11)5-8/h1-4,7-9,11H,5-6H2,(H,16,17)(H,18,19)/t8-,9+,11+/m0/s1
InChIKeyGPCHOYPRXHAIBE-IQJOONFLSA-N
XLogP2.94
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
2-piperidin-3-yl-3H-benzimidazole-5-carboxylic acid
CID 83424440
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
2-piperidin-1-yl-3H-benzimidazole-5-carboxylic acid
CID 82563117
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052773
1-(2-cyclopentyl-3H-benzimidazol-5-yl)ethanone
CID 82494798
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid (CID 95211368) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is GPCHOYPRXHAIBE-IQJOONFLSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-15(19)10-3-4-12-13(7-10)17-14(16-12)11-6-8-1-2-9(11)5-8/h1-4,7-9,11H,5-6H2,(H,16,17)(H,18,19)/t8-,9+,11+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 95211368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).