2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone

C13H17N3O3 — CID 62036433

IUPAC2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CN1CCCNCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c17-13(10-15-7-2-5-14-6-8-15)11-3-1-4-12(9-11)16(18)19/h1,3-4,9,14H,2,5-8,10H2
InChIKeyUVSZNGMLXNUYEX-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.07
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone

2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 62036433) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID62036433
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CN1CCCNCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c17-13(10-15-7-2-5-14-6-8-15)11-3-1-4-12(9-11)16(18)19/h1,3-4,9,14H,2,5-8,10H2
InChIKeyUVSZNGMLXNUYEX-UHFFFAOYSA-N
XLogP1.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366431
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036971
2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 116565581
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744735
2-(1,4-diazepan-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 62839860
2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
CID 62833639
N-methyl-N-[(3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 60944375
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone (CID 62036433) is 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone is O=C(CN1CCCNCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is UVSZNGMLXNUYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-13(10-15-7-2-5-14-6-8-15)11-3-1-4-12(9-11)16(18)19/h1,3-4,9,14H,2,5-8,10H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone?
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 263.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 62036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).