2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid

C15H16N2O3 — CID 39870952

IUPAC2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C2=CCCCC2)c2ccccc21
InChIInChI=1S/C15H16N2O3/c18-14(19)10-16-12-8-4-5-9-13(12)17(15(16)20)11-6-2-1-3-7-11/h4-6,8-9H,1-3,7,10H2,(H,18,19)
InChIKeyRTCNCJYIXJQJCY-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.30
Rot. Bonds3

About 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid

2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid (PubChem CID 39870952) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid
PubChem CID39870952
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C2=CCCCC2)c2ccccc21
InChIInChI=1S/C15H16N2O3/c18-14(19)10-16-12-8-4-5-9-13(12)17(15(16)20)11-6-2-1-3-7-11/h4-6,8-9H,1-3,7,10H2,(H,18,19)
InChIKeyRTCNCJYIXJQJCY-UHFFFAOYSA-N
XLogP2.30
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Benzimidazole-1-propanoic acid, 2,3-dihydro-2-oxo-
CID 156358
2-(3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 228472
3-[3-(2-carboxyethyl)-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl]propanoic acid
CID 677363
NS 521 oxalate
CID 9907039
(3-benzyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 6472386
2,3-Dihydro-3-methyl-2-oxo-1H-benzimidazole-1-propanoic acid
CID 661355
2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 773560
methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate;hydrobromide
CID 16192754
2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-propylacetamide
CID 2001019
1-Imidazolidineacetic acid, 4-oxo-3-phenyl-2-thioxo-
CID 73139
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetonitrile
CID 830153

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid (CID 39870952) is 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid is O=C(O)Cn1c(=O)n(C2=CCCCC2)c2ccccc21.
What is the InChIKey of 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid?
The InChIKey is RTCNCJYIXJQJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-14(19)10-16-12-8-4-5-9-13(12)17(15(16)20)11-6-2-1-3-7-11/h4-6,8-9H,1-3,7,10H2,(H,18,19).
What are the key properties of 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid?
2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid has a molecular weight of 272.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexen-1-yl)-2-oxobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 39870952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).