1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate

C16H21NO5 — CID 173145428

IUPAC1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
SMILESCC(CC1CCCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO5/c1-12(11-13-5-3-2-4-6-13)21-16(18)22-15-9-7-14(8-10-15)17(19)20/h7-10,12-13H,2-6,11H2,1H3
InChIKeyOAOSGMCLDSHIOU-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.47
Rot. Bonds5

About 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate

1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate (PubChem CID 173145428) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
PubChem CID173145428
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
SMILESCC(CC1CCCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO5/c1-12(11-13-5-3-2-4-6-13)21-16(18)22-15-9-7-14(8-10-15)17(19)20/h7-10,12-13H,2-6,11H2,1H3
InChIKeyOAOSGMCLDSHIOU-UHFFFAOYSA-N
XLogP4.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.47
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate
CID 59411479
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
[(2S)-1-cyclopentyl-3-(5,6-dichlorobenzimidazol-1-yl)propan-2-yl] (4-nitrophenyl) carbonate
CID 58932628
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate?
The IUPAC name of 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate (CID 173145428) is 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate.
What is the SMILES notation for 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate?
The canonical SMILES for 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate is CC(CC1CCCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate?
The InChIKey is OAOSGMCLDSHIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-12(11-13-5-3-2-4-6-13)21-16(18)22-15-9-7-14(8-10-15)17(19)20/h7-10,12-13H,2-6,11H2,1H3.
What are the key properties of 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate?
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate has a molecular weight of 307.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate is sourced from PubChem (CID 173145428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).