3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

C15H11FN2O3 — CID 82769095

IUPAC3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C15H11FN2O3/c16-11-3-1-2-9(6-11)8-18-13-7-10(14(19)20)4-5-12(13)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyNEKWYLOTOGLHKY-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.22
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82769095) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82769095
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C15H11FN2O3/c16-11-3-1-2-9(6-11)8-18-13-7-10(14(19)20)4-5-12(13)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyNEKWYLOTOGLHKY-UHFFFAOYSA-N
XLogP2.22
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid
CID 82783777
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784397
3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82873640
5-fluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117208282
3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784393
3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 114956383
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
2-[4-[(6-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]phenyl]-N-methylacetamide
CID 166828603
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784604
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783974
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82769095) is 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(=O)n(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is NEKWYLOTOGLHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-11-3-1-2-9(6-11)8-18-13-7-10(14(19)20)4-5-12(13)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20).
What are the key properties of 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 286.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).