methyl 4-(cyclohexylmethyl)-3-nitrobenzoate

C15H19NO4 — CID 158001180

IUPACmethyl 4-(cyclohexylmethyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO4/c1-20-15(17)13-8-7-12(14(10-13)16(18)19)9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3
InChIKeyMYNSRTSZKSTCRD-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.50
Rot. Bonds4

About methyl 4-(cyclohexylmethyl)-3-nitrobenzoate

methyl 4-(cyclohexylmethyl)-3-nitrobenzoate (PubChem CID 158001180) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-(cyclohexylmethyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylmethyl)-3-nitrobenzoate
PubChem CID158001180
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 4-(cyclohexylmethyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO4/c1-20-15(17)13-8-7-12(14(10-13)16(18)19)9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3
InChIKeyMYNSRTSZKSTCRD-UHFFFAOYSA-N
XLogP3.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.50
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-(cyclohexylmethyl)-3-nitrobenzoate 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

methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
CID 115512525
CID 158499876
CID 158499876
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate
CID 129250978
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate
CID 126650502
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate
CID 101446849

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylmethyl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(cyclohexylmethyl)-3-nitrobenzoate (CID 158001180) is methyl 4-(cyclohexylmethyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(cyclohexylmethyl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(cyclohexylmethyl)-3-nitrobenzoate is COC(=O)c1ccc(CC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(cyclohexylmethyl)-3-nitrobenzoate?
The InChIKey is MYNSRTSZKSTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-15(17)13-8-7-12(14(10-13)16(18)19)9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3.
What are the key properties of methyl 4-(cyclohexylmethyl)-3-nitrobenzoate?
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate has a molecular weight of 277.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylmethyl)-3-nitrobenzoate is sourced from PubChem (CID 158001180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).