N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide

C16H21N3O4 — CID 67263742

IUPACN-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide
SMILESCCN1C(=O)C(NC(C)=O)CC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H21N3O4/c1-5-18-14-8-11(19(22)23)6-7-12(14)16(3,4)9-13(15(18)21)17-10(2)20/h6-8,13H,5,9H2,1-4H3,(H,17,20)
InChIKeyYMQLLKMHGUMIMD-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.13
Rot. Bonds3

About N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide

N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide (PubChem CID 67263742) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide
PubChem CID67263742
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide
SMILESCCN1C(=O)C(NC(C)=O)CC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H21N3O4/c1-5-18-14-8-11(19(22)23)6-7-12(14)16(3,4)9-13(15(18)21)17-10(2)20/h6-8,13H,5,9H2,1-4H3,(H,17,20)
InChIKeyYMQLLKMHGUMIMD-UHFFFAOYSA-N
XLogP2.13
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide?
The IUPAC name of N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide (CID 67263742) is N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide.
What is the SMILES notation for N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide?
The canonical SMILES for N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide is CCN1C(=O)C(NC(C)=O)CC(C)(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide?
The InChIKey is YMQLLKMHGUMIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-5-18-14-8-11(19(22)23)6-7-12(14)16(3,4)9-13(15(18)21)17-10(2)20/h6-8,13H,5,9H2,1-4H3,(H,17,20).
What are the key properties of N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide?
N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide has a molecular weight of 319.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide is sourced from PubChem (CID 67263742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).