4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one

C9H15NO3 — CID 13166107

IUPAC4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1C[N+](=O)[O-]
InChIInChI=1S/C9H15NO3/c1-9(2)4-3-8(11)5-7(9)6-10(12)13/h7H,3-6H2,1-2H3
InChIKeyJAXFUIQTEVGVFG-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.66
Rot. Bonds2

About 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one

4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one (PubChem CID 13166107) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
PubChem CID13166107
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1C[N+](=O)[O-]
InChIInChI=1S/C9H15NO3/c1-9(2)4-3-8(11)5-7(9)6-10(12)13/h7H,3-6H2,1-2H3
InChIKeyJAXFUIQTEVGVFG-UHFFFAOYSA-N
XLogP1.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.66
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 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-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

Cyclohexanone, 3-(1-nitroethyl)-
CID 10631007
3-Methyl-3-(nitromethyl)cyclohexan-1-one
CID 283051
4-Tert-butyl-2-nitrocyclohexan-1-one
CID 545769
3-(1-Methyl-1-nitroethyl)cyclohexanone
CID 10997733
(r)-3-(2-Nitropropan-2-yl)cyclohexanone
CID 11788685
2-(2-Nitroethyl)cyclohexanone
CID 15647727
(2S)-2-[(2S)-1-nitropropan-2-yl]cyclohexan-1-one
CID 134832318
(3S)-4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
CID 170720936
3-(Fluoromethyl)-3-(nitromethyl)cyclohexan-1-one
CID 170721269
trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
CID 170942521
4,4-Difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
CID 174200597
2-(Fluoromethyl)-3-(nitromethyl)cyclohexan-1-one
CID 176268980

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one?
The IUPAC name of 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one (CID 13166107) is 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one.
What is the SMILES notation for 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one?
The canonical SMILES for 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one is CC1(C)CCC(=O)CC1C[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one?
The InChIKey is JAXFUIQTEVGVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2)4-3-8(11)5-7(9)6-10(12)13/h7H,3-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one?
4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one has a molecular weight of 185.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one is sourced from PubChem (CID 13166107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).