1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

C16H14N2O3 — CID 2246474

IUPAC1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccccc2CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3
InChIKeyLZEJPLZDYOQHSM-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.38
Rot. Bonds1

About 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 2246474) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID2246474
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccccc2CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3
InChIKeyLZEJPLZDYOQHSM-UHFFFAOYSA-N
XLogP3.38
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
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 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 2246474) is 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is CC(=O)N1c2ccccc2CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is LZEJPLZDYOQHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 282.30 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 2246474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).