(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate

C17H21NO4 — CID 12614976

IUPAC(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
SMILESC=C(C)C1CCC(C)CC1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO4/c1-11(2)15-9-4-12(3)10-16(15)22-17(19)13-5-7-14(8-6-13)18(20)21/h5-8,12,15-16H,1,4,9-10H2,2-3H3
InChIKeyZILCMLGGVRKUIN-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.13
Rot. Bonds4

About (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate

(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate (PubChem CID 12614976) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
PubChem CID12614976
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
SMILESC=C(C)C1CCC(C)CC1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO4/c1-11(2)15-9-4-12(3)10-16(15)22-17(19)13-5-7-14(8-6-13)18(20)21/h5-8,12,15-16H,1,4,9-10H2,2-3H3
InChIKeyZILCMLGGVRKUIN-UHFFFAOYSA-N
XLogP4.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.13
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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
CID 101122251
CID 101122251
(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
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate?
The IUPAC name of (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate (CID 12614976) is (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate?
The canonical SMILES for (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate is C=C(C)C1CCC(C)CC1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate?
The InChIKey is ZILCMLGGVRKUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(2)15-9-4-12(3)10-16(15)22-17(19)13-5-7-14(8-6-13)18(20)21/h5-8,12,15-16H,1,4,9-10H2,2-3H3.
What are the key properties of (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate?
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate has a molecular weight of 303.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate is sourced from PubChem (CID 12614976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).