3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C13H8N4O3 — CID 162676000

IUPAC3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c([nH]c3cc([N+](=O)[O-])ccc32)c1C#N
InChIInChI=1S/C13H8N4O3/c1-7-4-12(18)16-11-3-2-8(17(19)20)5-10(11)15-13(16)9(7)6-14/h2-5,15H,1H3
InChIKeyWBUDNJSSRFYPMZ-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.87
Rot. Bonds1

About 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 162676000) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID162676000
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c([nH]c3cc([N+](=O)[O-])ccc32)c1C#N
InChIInChI=1S/C13H8N4O3/c1-7-4-12(18)16-11-3-2-8(17(19)20)5-10(11)15-13(16)9(7)6-14/h2-5,15H,1H3
InChIKeyWBUDNJSSRFYPMZ-UHFFFAOYSA-N
XLogP1.87
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 162676000) is 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(=O)n2c([nH]c3cc([N+](=O)[O-])ccc32)c1C#N.
What is the InChIKey of 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WBUDNJSSRFYPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c1-7-4-12(18)16-11-3-2-8(17(19)20)5-10(11)15-13(16)9(7)6-14/h2-5,15H,1H3.
What are the key properties of 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 268.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 162676000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).