1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one

C12H14N2O3 — CID 67264026

IUPAC1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
SMILESCC1(C)NC(=O)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-12(2)10-7-9(14(16)17)5-3-8(10)4-6-11(15)13-12/h3,5,7H,4,6H2,1-2H3,(H,13,15)
InChIKeyQDVUTPSHTHMPEN-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.89
Rot. Bonds1

About 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one

1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one (PubChem CID 67264026) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one.

Molecular Properties

Compound Name1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
PubChem CID67264026
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
SMILESCC1(C)NC(=O)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-12(2)10-7-9(14(16)17)5-3-8(10)4-6-11(15)13-12/h3,5,7H,4,6H2,1-2H3,(H,13,15)
InChIKeyQDVUTPSHTHMPEN-UHFFFAOYSA-N
XLogP1.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.89
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 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one?
The IUPAC name of 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one (CID 67264026) is 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one.
What is the SMILES notation for 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one?
The canonical SMILES for 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one is CC1(C)NC(=O)CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one?
The InChIKey is QDVUTPSHTHMPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2)10-7-9(14(16)17)5-3-8(10)4-6-11(15)13-12/h3,5,7H,4,6H2,1-2H3,(H,13,15).
What are the key properties of 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one?
1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one has a molecular weight of 234.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one is sourced from PubChem (CID 67264026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).