3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid

C16H13N3O3 — CID 945617

IUPAC3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C16H13N3O3/c1-9-10(6-7-14(20)21)16(22)19-13-5-3-2-4-12(13)18-15(19)11(9)8-17/h2-5,18H,6-7H2,1H3,(H,20,21)
InChIKeyQRWDFJMBLRVKEP-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.98
Rot. Bonds3

About 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid

3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid (PubChem CID 945617) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid
PubChem CID945617
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C16H13N3O3/c1-9-10(6-7-14(20)21)16(22)19-13-5-3-2-4-12(13)18-15(19)11(9)8-17/h2-5,18H,6-7H2,1H3,(H,20,21)
InChIKeyQRWDFJMBLRVKEP-UHFFFAOYSA-N
XLogP1.98
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid (CID 945617) is 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid is Cc1c(CCC(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
The InChIKey is QRWDFJMBLRVKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-9-10(6-7-14(20)21)16(22)19-13-5-3-2-4-12(13)18-15(19)11(9)8-17/h2-5,18H,6-7H2,1H3,(H,20,21).
What are the key properties of 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 945617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).