3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C10H10BrCl2NO — CID 58602689

IUPAC3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1c(Cl)cc2c(c1Cl)CCN(Br)CC2
InChIInChI=1S/C10H10BrCl2NO/c11-14-3-1-6-5-8(12)10(15)9(13)7(6)2-4-14/h5,15H,1-4H2
InChIKeyBOPWLCNOLRBCLI-UHFFFAOYSA-N
MW311.01 g/mol
LogP3.41
Rot. Bonds

About 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 58602689) has the molecular formula C10H10BrCl2NO and a molecular weight of 311.01 g/mol. Its IUPAC name is 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID58602689
Molecular FormulaC10H10BrCl2NO
Molecular Weight311.01 g/mol
Exact Mass308.93
IUPAC Name3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1c(Cl)cc2c(c1Cl)CCN(Br)CC2
InChIInChI=1S/C10H10BrCl2NO/c11-14-3-1-6-5-8(12)10(15)9(13)7(6)2-4-14/h5,15H,1-4H2
InChIKeyBOPWLCNOLRBCLI-UHFFFAOYSA-N
XLogP3.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.01
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 58602689) is 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol is Oc1c(Cl)cc2c(c1Cl)CCN(Br)CC2.
What is the InChIKey of 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is BOPWLCNOLRBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2NO/c11-14-3-1-6-5-8(12)10(15)9(13)7(6)2-4-14/h5,15H,1-4H2.
What are the key properties of 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 311.01 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,8-dichloro-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 58602689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).