8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one

C10H10N2O3 — CID 4093214

IUPAC8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C10H10N2O3/c13-10-3-1-2-7-4-5-8(12(14)15)6-9(7)11-10/h4-6H,1-3H2,(H,11,13)
InChIKeySSTQWTAKTYMLTB-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.87
Rot. Bonds1

About 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one

8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 4093214) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID4093214
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C10H10N2O3/c13-10-3-1-2-7-4-5-8(12(14)15)6-9(7)11-10/h4-6H,1-3H2,(H,11,13)
InChIKeySSTQWTAKTYMLTB-UHFFFAOYSA-N
XLogP1.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 4093214) is 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is SSTQWTAKTYMLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-10-3-1-2-7-4-5-8(12(14)15)6-9(7)11-10/h4-6H,1-3H2,(H,11,13).
What are the key properties of 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 206.20 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 4093214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).