methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate

C14H9N3O4 — CID 54681631

IUPACmethyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate
SMILESCOC(=O)c1c(O)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C14H9N3O4/c1-21-14(20)10-11(18)7(6-15)12-16-8-4-2-3-5-9(8)17(12)13(10)19/h2-5,16,18H,1H3
InChIKeyPPFDSCSBVAUJCM-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.14
Rot. Bonds1

About methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate

methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate (PubChem CID 54681631) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate
PubChem CID54681631
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Namemethyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate
SMILESCOC(=O)c1c(O)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C14H9N3O4/c1-21-14(20)10-11(18)7(6-15)12-16-8-4-2-3-5-9(8)17(12)13(10)19/h2-5,16,18H,1H3
InChIKeyPPFDSCSBVAUJCM-UHFFFAOYSA-N
XLogP1.14
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate (CID 54681631) is methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate is COC(=O)c1c(O)c(C#N)c2[nH]c3ccccc3n2c1=O.
What is the InChIKey of methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate?
The InChIKey is PPFDSCSBVAUJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c1-21-14(20)10-11(18)7(6-15)12-16-8-4-2-3-5-9(8)17(12)13(10)19/h2-5,16,18H,1H3.
What are the key properties of methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate?
methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate has a molecular weight of 283.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate is sourced from PubChem (CID 54681631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).