1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one

C13H15N3O4 — CID 63002704

IUPAC1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N1CCNC(=O)CC1
InChIInChI=1S/C13H15N3O4/c1-9(17)11-8-10(16(19)20)2-3-12(11)15-6-4-13(18)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,18)
InChIKeyUWLOABQVGOSXFB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.12
Rot. Bonds3

About 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one

1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one (PubChem CID 63002704) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
PubChem CID63002704
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N1CCNC(=O)CC1
InChIInChI=1S/C13H15N3O4/c1-9(17)11-8-10(16(19)20)2-3-12(11)15-6-4-13(18)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,18)
InChIKeyUWLOABQVGOSXFB-UHFFFAOYSA-N
XLogP1.12
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one
CID 80831405
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one (CID 63002704) is 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one is CC(=O)c1cc([N+](=O)[O-])ccc1N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one?
The InChIKey is UWLOABQVGOSXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(17)11-8-10(16(19)20)2-3-12(11)15-6-4-13(18)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,18).
What are the key properties of 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one?
1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one has a molecular weight of 277.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63002704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).