(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate

C18H23NO5 — CID 2750478

IUPAC(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate
SMILESCC(C)C1CCC(C)C(COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H23NO5/c1-11(2)15-9-4-12(3)16(17(15)20)10-24-18(21)13-5-7-14(8-6-13)19(22)23/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyLTRDGCCRAMQMOX-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.64
Rot. Bonds5

About (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate

(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate (PubChem CID 2750478) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate
PubChem CID2750478
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate
SMILESCC(C)C1CCC(C)C(COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H23NO5/c1-11(2)15-9-4-12(3)16(17(15)20)10-24-18(21)13-5-7-14(8-6-13)19(22)23/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyLTRDGCCRAMQMOX-UHFFFAOYSA-N
XLogP3.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide
CID 163162301
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
acetyloxymethyl 4-nitrobenzoate
CID 141015778
butan-2-yl 4-nitrobenzoate
CID 591695
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate?
The IUPAC name of (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate (CID 2750478) is (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate.
What is the SMILES notation for (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate?
The canonical SMILES for (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate is CC(C)C1CCC(C)C(COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate?
The InChIKey is LTRDGCCRAMQMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11(2)15-9-4-12(3)16(17(15)20)10-24-18(21)13-5-7-14(8-6-13)19(22)23/h5-8,11-12,15-16H,4,9-10H2,1-3H3.
What are the key properties of (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate?
(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate has a molecular weight of 333.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate is sourced from PubChem (CID 2750478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).