8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol

C10H12ClNO — CID 70563386

IUPAC8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol
SMILESOc1c(Cl)ccc2c1CNCCC2
InChIInChI=1S/C10H12ClNO/c11-9-4-3-7-2-1-5-12-6-8(7)10(9)13/h3-4,12-13H,1-2,5-6H2
InChIKeyFKISTRDJOVQCGV-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.08
Rot. Bonds

About 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol

8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol (PubChem CID 70563386) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol.

Molecular Properties

Compound Name8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol
PubChem CID70563386
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol
SMILESOc1c(Cl)ccc2c1CNCCC2
InChIInChI=1S/C10H12ClNO/c11-9-4-3-7-2-1-5-12-6-8(7)10(9)13/h3-4,12-13H,1-2,5-6H2
InChIKeyFKISTRDJOVQCGV-UHFFFAOYSA-N
XLogP2.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol?
The IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol (CID 70563386) is 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol.
What is the SMILES notation for 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol?
The canonical SMILES for 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol is Oc1c(Cl)ccc2c1CNCCC2.
What is the InChIKey of 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol?
The InChIKey is FKISTRDJOVQCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c11-9-4-3-7-2-1-5-12-6-8(7)10(9)13/h3-4,12-13H,1-2,5-6H2.
What are the key properties of 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol?
8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol has a molecular weight of 197.66 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol is sourced from PubChem (CID 70563386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).