3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one

C13H15NO4 — CID 79618040

IUPAC3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one
SMILESCc1c(OC2CCCC(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-9-12(14(16)17)6-3-7-13(9)18-11-5-2-4-10(15)8-11/h3,6-7,11H,2,4-5,8H2,1H3
InChIKeyNOZBGRLIDDQRTO-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.79
Rot. Bonds3

About 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one

3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one (PubChem CID 79618040) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one
PubChem CID79618040
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one
SMILESCc1c(OC2CCCC(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-9-12(14(16)17)6-3-7-13(9)18-11-5-2-4-10(15)8-11/h3,6-7,11H,2,4-5,8H2,1H3
InChIKeyNOZBGRLIDDQRTO-UHFFFAOYSA-N
XLogP2.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.79
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'}

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Related Compounds

3-(2-methyl-3-nitrophenoxy)cyclopentan-1-one
CID 79643216
3-(2,3-dimethylphenoxy)cyclohexan-1-one
CID 79618363
3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one
CID 79625164
3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one
CID 79643567
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79648802
3-(2,4-dimethylphenoxy)cyclohexan-1-one
CID 79617810
1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79646675
3-(2-prop-1-enylphenoxy)cyclohexan-1-one
CID 79617926
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200
4-(2-methyl-3-nitrophenoxy)pyrrolidin-3-ol
CID 55232188
4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
CID 60880094

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one?
The IUPAC name of 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one (CID 79618040) is 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one.
What is the SMILES notation for 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one?
The canonical SMILES for 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one is Cc1c(OC2CCCC(=O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one?
The InChIKey is NOZBGRLIDDQRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-12(14(16)17)6-3-7-13(9)18-11-5-2-4-10(15)8-11/h3,6-7,11H,2,4-5,8H2,1H3.
What are the key properties of 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one?
3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one has a molecular weight of 249.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one is sourced from PubChem (CID 79618040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).