2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone

C16H23N3O3 — CID 67264132

IUPAC2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
SMILESCN(C)CC(=O)N1CCCC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H23N3O3/c1-16(2)8-5-9-18(15(20)11-17(3)4)14-10-12(19(21)22)6-7-13(14)16/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyXZXBMVJKCNNHBC-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.56
Rot. Bonds3

About 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone

2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone (PubChem CID 67264132) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
PubChem CID67264132
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
SMILESCN(C)CC(=O)N1CCCC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H23N3O3/c1-16(2)8-5-9-18(15(20)11-17(3)4)14-10-12(19(21)22)6-7-13(14)16/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyXZXBMVJKCNNHBC-UHFFFAOYSA-N
XLogP2.56
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.56
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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Related Compounds

1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
CID 151001715
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467
1-(8-amino-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-2-pyrrolidin-1-ylethanone
CID 67264291
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24682263
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone?
The IUPAC name of 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone (CID 67264132) is 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone?
The canonical SMILES for 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone is CN(C)CC(=O)N1CCCC(C)(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone?
The InChIKey is XZXBMVJKCNNHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2)8-5-9-18(15(20)11-17(3)4)14-10-12(19(21)22)6-7-13(14)16/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone?
2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone has a molecular weight of 305.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone is sourced from PubChem (CID 67264132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).