1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile

C17H13N3O — CID 19011

IUPAC1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(C#N)ccc21
InChIInChI=1S/C17H13N3O/c1-20-15-8-7-12(10-18)9-14(15)17(19-11-16(20)21)13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyPMDUNHOOULGNCQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.37
Rot. Bonds1

About 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile

1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 19011) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile
PubChem CID19011
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(C#N)ccc21
InChIInChI=1S/C17H13N3O/c1-20-15-8-7-12(10-18)9-14(15)17(19-11-16(20)21)13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyPMDUNHOOULGNCQ-UHFFFAOYSA-N
XLogP2.37
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile (CID 19011) is 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile is CN1C(=O)CN=C(c2ccccc2)c2cc(C#N)ccc21.
What is the InChIKey of 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is PMDUNHOOULGNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-20-15-8-7-12(10-18)9-14(15)17(19-11-16(20)21)13-5-3-2-4-6-13/h2-9H,11H2,1H3.
What are the key properties of 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile?
1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 19011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).