(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate

C14H15NO4 — CID 135072064

IUPAC(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
SMILESCC1=CCCCC1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO4/c1-10-4-2-3-5-13(10)19-14(16)11-6-8-12(9-7-11)15(17)18/h4,6-9,13H,2-3,5H2,1H3
InChIKeyIOTSCURCZFSLHF-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.25
Rot. Bonds3

About (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate

(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate (PubChem CID 135072064) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
PubChem CID135072064
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
SMILESCC1=CCCCC1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO4/c1-10-4-2-3-5-13(10)19-14(16)11-6-8-12(9-7-11)15(17)18/h4,6-9,13H,2-3,5H2,1H3
InChIKeyIOTSCURCZFSLHF-UHFFFAOYSA-N
XLogP3.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate?
The IUPAC name of (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate (CID 135072064) is (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate.
What is the SMILES notation for (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate?
The canonical SMILES for (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate is CC1=CCCCC1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate?
The InChIKey is IOTSCURCZFSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-10-4-2-3-5-13(10)19-14(16)11-6-8-12(9-7-11)15(17)18/h4,6-9,13H,2-3,5H2,1H3.
What are the key properties of (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate?
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate has a molecular weight of 261.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate is sourced from PubChem (CID 135072064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).