2-iodo-4-nitrocyclohexane-1-carboxylic acid

C7H10INO4 — CID 140543302

IUPAC2-iodo-4-nitrocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC([N+](=O)[O-])CC1I
InChIInChI=1S/C7H10INO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h4-6H,1-3H2,(H,10,11)
InChIKeyYQRAHOSPCVVKCV-UHFFFAOYSA-N
MW299.06 g/mol
LogP1.32
Rot. Bonds2

About 2-iodo-4-nitrocyclohexane-1-carboxylic acid

2-iodo-4-nitrocyclohexane-1-carboxylic acid (PubChem CID 140543302) has the molecular formula C7H10INO4 and a molecular weight of 299.06 g/mol. Its IUPAC name is 2-iodo-4-nitrocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-iodo-4-nitrocyclohexane-1-carboxylic acid
PubChem CID140543302
Molecular FormulaC7H10INO4
Molecular Weight299.06 g/mol
Exact Mass298.97
IUPAC Name2-iodo-4-nitrocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC([N+](=O)[O-])CC1I
InChIInChI=1S/C7H10INO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h4-6H,1-3H2,(H,10,11)
InChIKeyYQRAHOSPCVVKCV-UHFFFAOYSA-N
XLogP1.32
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.06
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-iodo-4-nitrocyclohexane-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

Related Compounds

trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid
CID 101414084
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
1-methyl-4-nitrocyclohexane
CID 19756731
2-methyl-4-nitrocyclohexan-1-amine
CID 147336426
(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 10797214
methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate
CID 10903157
3-nitrobicyclo[3.2.0]heptane
CID 147227399
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
1-fluoro-3-nitrocyclododecane
CID 67108206
3-nitrocyclohexan-1-amine
CID 84648957

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitrocyclohexane-1-carboxylic acid?
The IUPAC name of 2-iodo-4-nitrocyclohexane-1-carboxylic acid (CID 140543302) is 2-iodo-4-nitrocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-iodo-4-nitrocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-iodo-4-nitrocyclohexane-1-carboxylic acid is O=C(O)C1CCC([N+](=O)[O-])CC1I.
What is the InChIKey of 2-iodo-4-nitrocyclohexane-1-carboxylic acid?
The InChIKey is YQRAHOSPCVVKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10INO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h4-6H,1-3H2,(H,10,11).
What are the key properties of 2-iodo-4-nitrocyclohexane-1-carboxylic acid?
2-iodo-4-nitrocyclohexane-1-carboxylic acid has a molecular weight of 299.06 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitrocyclohexane-1-carboxylic acid is sourced from PubChem (CID 140543302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).