6-nitro-1-benzazepin-2-one

C10H6N2O3 — CID 19919690

IUPAC6-nitro-1-benzazepin-2-one
SMILESO=c1cccc2c([N+](=O)[O-])cccc2n1
InChIInChI=1S/C10H6N2O3/c13-10-6-1-3-7-8(11-10)4-2-5-9(7)12(14)15/h1-6H
InChIKeyHOUSCZVHLDNRHI-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.50
Rot. Bonds1

About 6-nitro-1-benzazepin-2-one

6-nitro-1-benzazepin-2-one (PubChem CID 19919690) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 6-nitro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-nitro-1-benzazepin-2-one
PubChem CID19919690
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Name6-nitro-1-benzazepin-2-one
SMILESO=c1cccc2c([N+](=O)[O-])cccc2n1
InChIInChI=1S/C10H6N2O3/c13-10-6-1-3-7-8(11-10)4-2-5-9(7)12(14)15/h1-6H
InChIKeyHOUSCZVHLDNRHI-UHFFFAOYSA-N
XLogP1.50
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-benzazepin-2-one?
The IUPAC name of 6-nitro-1-benzazepin-2-one (CID 19919690) is 6-nitro-1-benzazepin-2-one.
What is the SMILES notation for 6-nitro-1-benzazepin-2-one?
The canonical SMILES for 6-nitro-1-benzazepin-2-one is O=c1cccc2c([N+](=O)[O-])cccc2n1.
What is the InChIKey of 6-nitro-1-benzazepin-2-one?
The InChIKey is HOUSCZVHLDNRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3/c13-10-6-1-3-7-8(11-10)4-2-5-9(7)12(14)15/h1-6H.
What are the key properties of 6-nitro-1-benzazepin-2-one?
6-nitro-1-benzazepin-2-one has a molecular weight of 202.17 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-benzazepin-2-one is sourced from PubChem (CID 19919690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).