3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C13H15ClN2O — CID 103313500

IUPAC3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC=C(Cl)CNC1CCc2ccccc2NC1=O
InChIInChI=1S/C13H15ClN2O/c1-9(14)8-15-12-7-6-10-4-2-3-5-11(10)16-13(12)17/h2-5,12,15H,1,6-8H2,(H,16,17)
InChIKeyNPQWNPJLFKGCRN-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.28
Rot. Bonds3

About 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313500) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313500
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC=C(Cl)CNC1CCc2ccccc2NC1=O
InChIInChI=1S/C13H15ClN2O/c1-9(14)8-15-12-7-6-10-4-2-3-5-11(10)16-13(12)17/h2-5,12,15H,1,6-8H2,(H,16,17)
InChIKeyNPQWNPJLFKGCRN-UHFFFAOYSA-N
XLogP2.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313500) is 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is C=C(Cl)CNC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is NPQWNPJLFKGCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9(14)8-15-12-7-6-10-4-2-3-5-11(10)16-13(12)17/h2-5,12,15H,1,6-8H2,(H,16,17).
What are the key properties of 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 250.73 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).