2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one

C14H16ClNO — CID 103065874

IUPAC2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESC=C(CCl)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C14H16ClNO/c1-11(9-15)10-16-8-4-6-12-5-2-3-7-13(12)14(16)17/h2-3,5,7H,1,4,6,8-10H2
InChIKeyOLVAHOCOTQKBJG-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.87
Rot. Bonds3

About 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 103065874) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID103065874
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESC=C(CCl)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C14H16ClNO/c1-11(9-15)10-16-8-4-6-12-5-2-3-7-13(12)14(16)17/h2-3,5,7H,1,4,6,8-10H2
InChIKeyOLVAHOCOTQKBJG-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103072998
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526087
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 103065874) is 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one is C=C(CCl)CN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is OLVAHOCOTQKBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-11(9-15)10-16-8-4-6-12-5-2-3-7-13(12)14(16)17/h2-3,5,7H,1,4,6,8-10H2.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 249.74 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 103065874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).