3-prop-2-enyl-1,5-benzodiazepin-2-one

C12H10N2O — CID 174790918

IUPAC3-prop-2-enyl-1,5-benzodiazepin-2-one
SMILESC=CCc1cnc2ccccc2nc1=O
InChIInChI=1S/C12H10N2O/c1-2-5-9-8-13-10-6-3-4-7-11(10)14-12(9)15/h2-4,6-8H,1,5H2
InChIKeyQZTCAUKOPVSKEX-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.72
Rot. Bonds2

About 3-prop-2-enyl-1,5-benzodiazepin-2-one

3-prop-2-enyl-1,5-benzodiazepin-2-one (PubChem CID 174790918) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-prop-2-enyl-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-prop-2-enyl-1,5-benzodiazepin-2-one
PubChem CID174790918
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-prop-2-enyl-1,5-benzodiazepin-2-one
SMILESC=CCc1cnc2ccccc2nc1=O
InChIInChI=1S/C12H10N2O/c1-2-5-9-8-13-10-6-3-4-7-11(10)14-12(9)15/h2-4,6-8H,1,5H2
InChIKeyQZTCAUKOPVSKEX-UHFFFAOYSA-N
XLogP1.72
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-1,5-benzodiazepin-2-one?
The IUPAC name of 3-prop-2-enyl-1,5-benzodiazepin-2-one (CID 174790918) is 3-prop-2-enyl-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-prop-2-enyl-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-prop-2-enyl-1,5-benzodiazepin-2-one is C=CCc1cnc2ccccc2nc1=O.
What is the InChIKey of 3-prop-2-enyl-1,5-benzodiazepin-2-one?
The InChIKey is QZTCAUKOPVSKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-2-5-9-8-13-10-6-3-4-7-11(10)14-12(9)15/h2-4,6-8H,1,5H2.
What are the key properties of 3-prop-2-enyl-1,5-benzodiazepin-2-one?
3-prop-2-enyl-1,5-benzodiazepin-2-one has a molecular weight of 198.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1,5-benzodiazepin-2-one is sourced from PubChem (CID 174790918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).