2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile

C12H10N2O2 — CID 67893857

IUPAC2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile
SMILESCN1CC(C#N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N2O2/c1-14-7-8(6-13)11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,7H2,1H3
InChIKeyAVEOEJVVVPGVRO-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.09
Rot. Bonds

About 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile

2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile (PubChem CID 67893857) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile
PubChem CID67893857
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile
SMILESCN1CC(C#N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N2O2/c1-14-7-8(6-13)11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,7H2,1H3
InChIKeyAVEOEJVVVPGVRO-UHFFFAOYSA-N
XLogP1.09
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile?
The IUPAC name of 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile (CID 67893857) is 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile.
What is the SMILES notation for 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile?
The canonical SMILES for 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile is CN1CC(C#N)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile?
The InChIKey is AVEOEJVVVPGVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-14-7-8(6-13)11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,7H2,1H3.
What are the key properties of 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile?
2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile has a molecular weight of 214.22 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile is sourced from PubChem (CID 67893857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).