1-(azepan-1-yl)-2-nitroethanone

C8H14N2O3 — CID 108814389

IUPAC1-(azepan-1-yl)-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C8H14N2O3/c11-8(7-10(12)13)9-5-3-1-2-4-6-9/h1-7H2
InChIKeyAKCKNHNSOFJVBP-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.67
Rot. Bonds2

About 1-(azepan-1-yl)-2-nitroethanone

1-(azepan-1-yl)-2-nitroethanone (PubChem CID 108814389) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-nitroethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-nitroethanone
PubChem CID108814389
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name1-(azepan-1-yl)-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C8H14N2O3/c11-8(7-10(12)13)9-5-3-1-2-4-6-9/h1-7H2
InChIKeyAKCKNHNSOFJVBP-UHFFFAOYSA-N
XLogP0.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
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'}

Analyze 1-(azepan-1-yl)-2-nitroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-1-piperidin-1-ylethanone
CID 12624440
methyl 4-(2-nitroacetyl)piperazine-1-carboxylate
CID 108814585
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)propan-1-one
CID 3613534
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-nitroethanone?
The IUPAC name of 1-(azepan-1-yl)-2-nitroethanone (CID 108814389) is 1-(azepan-1-yl)-2-nitroethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-nitroethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-nitroethanone is O=C(C[N+](=O)[O-])N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-nitroethanone?
The InChIKey is AKCKNHNSOFJVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c11-8(7-10(12)13)9-5-3-1-2-4-6-9/h1-7H2.
What are the key properties of 1-(azepan-1-yl)-2-nitroethanone?
1-(azepan-1-yl)-2-nitroethanone has a molecular weight of 186.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-nitroethanone is sourced from PubChem (CID 108814389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).