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

C15H15N3O — CID 162080469

IUPACethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCC.Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C13H9N3O.C2H6/c1-8-6-12(17)16-11-5-3-2-4-10(11)15-13(16)9(8)7-14;1-2/h2-6,15H,1H3;1-2H3
InChIKeyVUHZMHQBLUNXNF-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.99
Rot. Bonds

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

ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 162080469) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Nameethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID162080469
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Nameethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCC.Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C13H9N3O.C2H6/c1-8-6-12(17)16-11-5-3-2-4-10(11)15-13(16)9(8)7-14;1-2/h2-6,15H,1H3;1-2H3
InChIKeyVUHZMHQBLUNXNF-UHFFFAOYSA-N
XLogP2.99
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2114010
3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 162676000
3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133307
3-ethenyl-2,7-dimethyl-5-oxo-1H-imidazo[1,2-a]pyridine-8-carbonitrile
CID 138492423
3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid
CID 945617
2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71590672
methyl 4-cyano-3-hydroxy-1-oxo-5H-pyrido[1,2-a]benzimidazole-2-carboxylate
CID 54681631
2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 10721997
ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
CID 23033591
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23033521
11-oxo-9-thia-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15,17,19-octaene-12-carbonitrile
CID 134142470
2-[(2-bromophenyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135479225

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 162080469) is ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CC.Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is VUHZMHQBLUNXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O.C2H6/c1-8-6-12(17)16-11-5-3-2-4-10(11)15-13(16)9(8)7-14;1-2/h2-6,15H,1H3;1-2H3.
What are the key properties of ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 162080469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).