4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid

C9H13NO4 — CID 173249927

IUPAC4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)([N+](=O)[O-])C(C)C1
InChIInChI=1S/C9H13NO4/c1-6-3-4-9(8(11)12,10(13)14)7(2)5-6/h3,7H,4-5H2,1-2H3,(H,11,12)
InChIKeyGZIVEYPMDQXUHX-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.46
Rot. Bonds2

About 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid

4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid (PubChem CID 173249927) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid
PubChem CID173249927
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)([N+](=O)[O-])C(C)C1
InChIInChI=1S/C9H13NO4/c1-6-3-4-9(8(11)12,10(13)14)7(2)5-6/h3,7H,4-5H2,1-2H3,(H,11,12)
InChIKeyGZIVEYPMDQXUHX-UHFFFAOYSA-N
XLogP1.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 3732384
6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid
CID 3870186
carbonic acid;1,4,5-trimethylcyclohexene
CID 70461884
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617359
15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 91406663
(1S,6R,7R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
CID 162818023
(1R,6R)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 6979036
(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 6979035
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
CID 101223769

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid (CID 173249927) is 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)([N+](=O)[O-])C(C)C1.
What is the InChIKey of 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid?
The InChIKey is GZIVEYPMDQXUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6-3-4-9(8(11)12,10(13)14)7(2)5-6/h3,7H,4-5H2,1-2H3,(H,11,12).
What are the key properties of 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid?
4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-nitrocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 173249927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).