7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine

C10H14ClN — CID 70326507

IUPAC7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine
SMILESClC1C=CC2=C(CCCCN2)C1
InChIInChI=1S/C10H14ClN/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,9,12H,1-3,6-7H2
InChIKeyWOSXSLIUOPQMBM-UHFFFAOYSA-N
MW183.68 g/mol
LogP2.58
Rot. Bonds

About 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine

7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine (PubChem CID 70326507) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine.

Molecular Properties

Compound Name7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine
PubChem CID70326507
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine
SMILESClC1C=CC2=C(CCCCN2)C1
InChIInChI=1S/C10H14ClN/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,9,12H,1-3,6-7H2
InChIKeyWOSXSLIUOPQMBM-UHFFFAOYSA-N
XLogP2.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine?
The IUPAC name of 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine (CID 70326507) is 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine.
What is the SMILES notation for 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine?
The canonical SMILES for 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine is ClC1C=CC2=C(CCCCN2)C1.
What is the InChIKey of 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine?
The InChIKey is WOSXSLIUOPQMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,9,12H,1-3,6-7H2.
What are the key properties of 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine?
7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine has a molecular weight of 183.68 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3,4,5,6,7-hexahydro-1H-1-benzazepine is sourced from PubChem (CID 70326507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).