2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile

C11H10N2O — CID 165145733

IUPAC2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile
SMILESN#CC1CCC(=O)Nc2ccccc21
InChIInChI=1S/C11H10N2O/c12-7-8-5-6-11(14)13-10-4-2-1-3-9(8)10/h1-4,8H,5-6H2,(H,13,14)
InChIKeyORZAIGADWIDFKA-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.03
Rot. Bonds

About 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile

2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile (PubChem CID 165145733) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile
PubChem CID165145733
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile
SMILESN#CC1CCC(=O)Nc2ccccc21
InChIInChI=1S/C11H10N2O/c12-7-8-5-6-11(14)13-10-4-2-1-3-9(8)10/h1-4,8H,5-6H2,(H,13,14)
InChIKeyORZAIGADWIDFKA-UHFFFAOYSA-N
XLogP2.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile?
The IUPAC name of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile (CID 165145733) is 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile.
What is the SMILES notation for 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile?
The canonical SMILES for 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile is N#CC1CCC(=O)Nc2ccccc21.
What is the InChIKey of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile?
The InChIKey is ORZAIGADWIDFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c12-7-8-5-6-11(14)13-10-4-2-1-3-9(8)10/h1-4,8H,5-6H2,(H,13,14).
What are the key properties of 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile?
2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile has a molecular weight of 186.21 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile is sourced from PubChem (CID 165145733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).