4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid

C14H14N2O3 — CID 82052773

IUPAC4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C14H14N2O3/c17-12(5-6-13(18)19)9-3-4-10-11(7-9)16-14(15-10)8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,18,19)
InChIKeyHNEZBDAIVYMFAL-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.49
Rot. Bonds5

About 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid

4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid (PubChem CID 82052773) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
PubChem CID82052773
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C14H14N2O3/c17-12(5-6-13(18)19)9-3-4-10-11(7-9)16-14(15-10)8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,18,19)
InChIKeyHNEZBDAIVYMFAL-UHFFFAOYSA-N
XLogP2.49
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 82052786
1-(2-cyclopropyl-3H-benzimidazol-5-yl)-3-propan-2-ylsulfanylpropan-1-one
CID 82052784
1-(2-cyclopentyl-3H-benzimidazol-5-yl)propan-1-one
CID 82497253
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
2-cyclohexylsulfanyl-1-(2-cyclopropyl-3H-benzimidazol-5-yl)ethanone
CID 82052807
1-(2-cyclopentyl-3H-benzimidazol-5-yl)ethanone
CID 82494798
1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 108733616
2-piperidin-3-yl-3H-benzimidazole-5-carboxylic acid
CID 83424440
4-(1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116985498
2-cyclopropyl-N-(1-cyclopropyltetrazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 166434320
5-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117431127

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid (CID 82052773) is 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc2nc(C3CC3)[nH]c2c1.
What is the InChIKey of 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
The InChIKey is HNEZBDAIVYMFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-12(5-6-13(18)19)9-3-4-10-11(7-9)16-14(15-10)8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,18,19).
What are the key properties of 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid has a molecular weight of 258.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82052773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).