4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid

C15H14N2O6 — CID 798266

IUPAC4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1
InChIInChI=1S/C15H14N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-3,8-9H,4-7H2,(H,20,21)
InChIKeyOYSVLSUFXVYDTO-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.83
Rot. Bonds3

About 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid

4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 798266) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID798266
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1
InChIInChI=1S/C15H14N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-3,8-9H,4-7H2,(H,20,21)
InChIKeyOYSVLSUFXVYDTO-UHFFFAOYSA-N
XLogP1.83
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid (CID 798266) is 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1.
What is the InChIKey of 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is OYSVLSUFXVYDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-3,8-9H,4-7H2,(H,20,21).
What are the key properties of 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 798266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).