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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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).