9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one

C10H10ClNO — CID 130015788

IUPAC9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2cccc(Cl)c21
InChIInChI=1S/C10H10ClNO/c11-8-5-1-3-7-4-2-6-12-10(13)9(7)8/h1,3,5H,2,4,6H2,(H,12,13)
InChIKeyZOCHFOIKUHELOS-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.02
Rot. Bonds

About 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one

9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 130015788) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID130015788
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2cccc(Cl)c21
InChIInChI=1S/C10H10ClNO/c11-8-5-1-3-7-4-2-6-12-10(13)9(7)8/h1,3,5H,2,4,6H2,(H,12,13)
InChIKeyZOCHFOIKUHELOS-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 130015788) is 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C1NCCCc2cccc(Cl)c21.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is ZOCHFOIKUHELOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c11-8-5-1-3-7-4-2-6-12-10(13)9(7)8/h1,3,5H,2,4,6H2,(H,12,13).
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one?
9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 195.65 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 130015788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).