4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one

C13H14N2O — CID 23973711

IUPAC4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESC=CCC1C(=O)Nc2ccccc2N=C1C
InChIInChI=1S/C13H14N2O/c1-3-6-10-9(2)14-11-7-4-5-8-12(11)15-13(10)16/h3-5,7-8,10H,1,6H2,2H3,(H,15,16)
InChIKeyGHZHRECRTYENOQ-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.92
Rot. Bonds2

About 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one

4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 23973711) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID23973711
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESC=CCC1C(=O)Nc2ccccc2N=C1C
InChIInChI=1S/C13H14N2O/c1-3-6-10-9(2)14-11-7-4-5-8-12(11)15-13(10)16/h3-5,7-8,10H,1,6H2,2H3,(H,15,16)
InChIKeyGHZHRECRTYENOQ-UHFFFAOYSA-N
XLogP2.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one (CID 23973711) is 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one is C=CCC1C(=O)Nc2ccccc2N=C1C.
What is the InChIKey of 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is GHZHRECRTYENOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-3-6-10-9(2)14-11-7-4-5-8-12(11)15-13(10)16/h3-5,7-8,10H,1,6H2,2H3,(H,15,16).
What are the key properties of 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one?
4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 214.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 23973711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).