3-(2-nitroethyl)oxepan-2-one

C8H13NO4 — CID 100967975

IUPAC3-(2-nitroethyl)oxepan-2-one
SMILESO=C1OCCCCC1CC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c10-8-7(4-5-9(11)12)3-1-2-6-13-8/h7H,1-6H2
InChIKeyMIKWSXSGOJXFOR-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.00
Rot. Bonds3

About 3-(2-nitroethyl)oxepan-2-one

3-(2-nitroethyl)oxepan-2-one (PubChem CID 100967975) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(2-nitroethyl)oxepan-2-one.

Molecular Properties

Compound Name3-(2-nitroethyl)oxepan-2-one
PubChem CID100967975
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(2-nitroethyl)oxepan-2-one
SMILESO=C1OCCCCC1CC[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c10-8-7(4-5-9(11)12)3-1-2-6-13-8/h7H,1-6H2
InChIKeyMIKWSXSGOJXFOR-UHFFFAOYSA-N
XLogP1.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.00
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'}

Analyze 3-(2-nitroethyl)oxepan-2-one 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

3-[(3R)-2-oxooxepan-3-yl]propanenitrile
CID 132544604
3-ethyloxepan-2-one
CID 22116783
2-(2-nitroethyl)oxane
CID 14765796
(3S)-3-prop-2-ynyloxepan-2-one
CID 129410245
3-butyloxan-2-one;ethane
CID 142135562
2-nitroethylcyclohexane
CID 11126523
3-(3-pentoxypropyl)oxan-2-one
CID 143079835
3-propyl-1-oxacyclohexadec-7-en-2-one
CID 67424934
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260
(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one
CID 165372593
3-[(Z)-pent-2-enyl]oxan-2-one
CID 67243802
3-[(4-hydroxyphenyl)methyl]oxepan-2-one
CID 67500660

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroethyl)oxepan-2-one?
The IUPAC name of 3-(2-nitroethyl)oxepan-2-one (CID 100967975) is 3-(2-nitroethyl)oxepan-2-one.
What is the SMILES notation for 3-(2-nitroethyl)oxepan-2-one?
The canonical SMILES for 3-(2-nitroethyl)oxepan-2-one is O=C1OCCCCC1CC[N+](=O)[O-].
What is the InChIKey of 3-(2-nitroethyl)oxepan-2-one?
The InChIKey is MIKWSXSGOJXFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-8-7(4-5-9(11)12)3-1-2-6-13-8/h7H,1-6H2.
What are the key properties of 3-(2-nitroethyl)oxepan-2-one?
3-(2-nitroethyl)oxepan-2-one has a molecular weight of 187.19 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethyl)oxepan-2-one is sourced from PubChem (CID 100967975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).