(3-methylcyclohexyl) 2-nitrobenzoate

C14H17NO4 — CID 78830062

IUPAC(3-methylcyclohexyl) 2-nitrobenzoate
SMILESCC1CCCC(OC(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17NO4/c1-10-5-4-6-11(9-10)19-14(16)12-7-2-3-8-13(12)15(17)18/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyIZNLUSLPJOCQSO-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.33
Rot. Bonds3

About (3-methylcyclohexyl) 2-nitrobenzoate

(3-methylcyclohexyl) 2-nitrobenzoate (PubChem CID 78830062) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-nitrobenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-nitrobenzoate
PubChem CID78830062
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3-methylcyclohexyl) 2-nitrobenzoate
SMILESCC1CCCC(OC(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17NO4/c1-10-5-4-6-11(9-10)19-14(16)12-7-2-3-8-13(12)15(17)18/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyIZNLUSLPJOCQSO-UHFFFAOYSA-N
XLogP3.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.33
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'}

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Related Compounds

(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate
CID 107123610
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
(3-methylcyclohexyl) 3-chloro-4-nitrobenzoate
CID 82787283
[(1R,3S)-3-methylcyclohexyl] (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1237863
(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
(3-methylcyclohexyl) 2-amino-3-bromobenzoate
CID 55225158
(3-methylcyclohexyl) 2-methylfuran-3-carboxylate
CID 78840311
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
CID 64744369
methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 20825299

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-nitrobenzoate?
The IUPAC name of (3-methylcyclohexyl) 2-nitrobenzoate (CID 78830062) is (3-methylcyclohexyl) 2-nitrobenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 2-nitrobenzoate?
The canonical SMILES for (3-methylcyclohexyl) 2-nitrobenzoate is CC1CCCC(OC(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (3-methylcyclohexyl) 2-nitrobenzoate?
The InChIKey is IZNLUSLPJOCQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-5-4-6-11(9-10)19-14(16)12-7-2-3-8-13(12)15(17)18/h2-3,7-8,10-11H,4-6,9H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2-nitrobenzoate?
(3-methylcyclohexyl) 2-nitrobenzoate has a molecular weight of 263.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-nitrobenzoate is sourced from PubChem (CID 78830062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).