8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium

C16H12ClNO — CID 3067280

IUPAC8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium
SMILES[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2C=CC1
InChIInChI=1S/C16H12ClNO/c17-14-9-8-12-7-4-10-18(19)16(15(12)11-14)13-5-2-1-3-6-13/h1-9,11H,10H2
InChIKeyMMAZIPBCTHYOBH-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.71
Rot. Bonds1

About 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium

8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium (PubChem CID 3067280) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium.

Molecular Properties

Compound Name8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium
PubChem CID3067280
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium
SMILES[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2C=CC1
InChIInChI=1S/C16H12ClNO/c17-14-9-8-12-7-4-10-18(19)16(15(12)11-14)13-5-2-1-3-6-13/h1-9,11H,10H2
InChIKeyMMAZIPBCTHYOBH-UHFFFAOYSA-N
XLogP3.71
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium?
The IUPAC name of 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium (CID 3067280) is 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium.
What is the SMILES notation for 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium?
The canonical SMILES for 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium is [O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2C=CC1.
What is the InChIKey of 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium?
The InChIKey is MMAZIPBCTHYOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-14-9-8-12-7-4-10-18(19)16(15(12)11-14)13-5-2-1-3-6-13/h1-9,11H,10H2.
What are the key properties of 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium?
8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium has a molecular weight of 269.73 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-oxido-1-phenyl-3H-2-benzazepin-2-ium is sourced from PubChem (CID 3067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).