methyl 4-nitrocyclohexane-1-carboxylate

C8H13NO4 — CID 121272517

IUPACmethyl 4-nitrocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C8H13NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h6-7H,2-5H2,1H3
InChIKeyWKBYVJNOFFAJKD-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.99
Rot. Bonds2

About methyl 4-nitrocyclohexane-1-carboxylate

methyl 4-nitrocyclohexane-1-carboxylate (PubChem CID 121272517) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 4-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-nitrocyclohexane-1-carboxylate
PubChem CID121272517
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 4-nitrocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC([N+](=O)[O-])CC1
InChIInChI=1S/C8H13NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h6-7H,2-5H2,1H3
InChIKeyWKBYVJNOFFAJKD-UHFFFAOYSA-N
XLogP0.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-nitrocyclohexane-1-carboxylate 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

Ethyl 4-nitrocyclohexane-1-carboxylate
CID 121272464
Methyl 2,2-difluoro-2-(3-nitrocyclohexyl)acetate
CID 178861638
Methyl 2,5-difluoro-4-nitrocyclohexane-1-carboxylate
CID 178870363
Methyl 2-fluoro-6-nitrocyclohexane-1-carboxylate
CID 178870399
4-nitrocyclohexane-1-carboxylic Acid
CID 5232125
2-(3-Nitrocyclohexyl)acetic acid
CID 17930698
(4-Propylcyclohexyl) 4-nitrocyclohexane-1-carboxylate
CID 20524854
Methyl 2-(3-nitrocyclohexyl)acetate
CID 22713860
Ethyl 2-(4-nitrocyclohexyl)acetate
CID 44228095
Ethyl 2-(3-nitrosocyclohexyl)acetate
CID 53672489
Methyl 2-(3-nitrosocyclohexyl)acetate
CID 53841309
Ethyl 4-nitrosocyclohexane-1-carboxylate
CID 54056643

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitrocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-nitrocyclohexane-1-carboxylate (CID 121272517) is methyl 4-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-nitrocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-nitrocyclohexane-1-carboxylate is COC(=O)C1CCC([N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-nitrocyclohexane-1-carboxylate?
The InChIKey is WKBYVJNOFFAJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-nitrocyclohexane-1-carboxylate?
methyl 4-nitrocyclohexane-1-carboxylate has a molecular weight of 187.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 121272517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).