3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one

C14H17NO5 — CID 87882786

IUPAC3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
SMILESCOc1ccc(C2CCCC(=O)C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO5/c1-19-12-7-6-9(8-13(12)20-2)10-4-3-5-11(16)14(10)15(17)18/h6-8,10,14H,3-5H2,1-2H3
InChIKeyCYLNYXZTGZRCNB-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.19
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one

3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one (PubChem CID 87882786) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
PubChem CID87882786
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
SMILESCOc1ccc(C2CCCC(=O)C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO5/c1-19-12-7-6-9(8-13(12)20-2)10-4-3-5-11(16)14(10)15(17)18/h6-8,10,14H,3-5H2,1-2H3
InChIKeyCYLNYXZTGZRCNB-UHFFFAOYSA-N
XLogP2.19
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
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

1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene
CID 15389588
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide
CID 87855420
2-(3,4-dimethoxyphenyl)-N-methylcycloheptan-1-amine
CID 62801123
4-[[2-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-1,2-dimethoxybenzene
CID 118987420
1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one
CID 175177427
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide
CID 18406743
1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene
CID 54119529
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
6,7-bis(3,4-dimethoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71370104

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one (CID 87882786) is 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one is COc1ccc(C2CCCC(=O)C2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The InChIKey is CYLNYXZTGZRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-12-7-6-9(8-13(12)20-2)10-4-3-5-11(16)14(10)15(17)18/h6-8,10,14H,3-5H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one has a molecular weight of 279.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one is sourced from PubChem (CID 87882786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).