(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate

C13H15NO6 — CID 77247902

IUPAC(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
SMILESCC(C)C(=O)C(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c1-8(2)12(15)9(3)19-13(16)20-11-6-4-10(5-7-11)14(17)18/h4-9H,1-3H3
InChIKeyIJWMQJDKLGTHKH-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.72
Rot. Bonds5

About (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate

(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate (PubChem CID 77247902) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
PubChem CID77247902
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
SMILESCC(C)C(=O)C(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c1-8(2)12(15)9(3)19-13(16)20-11-6-4-10(5-7-11)14(17)18/h4-9H,1-3H3
InChIKeyIJWMQJDKLGTHKH-UHFFFAOYSA-N
XLogP2.72
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate?
The IUPAC name of (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate (CID 77247902) is (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate.
What is the SMILES notation for (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate?
The canonical SMILES for (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate is CC(C)C(=O)C(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate?
The InChIKey is IJWMQJDKLGTHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-8(2)12(15)9(3)19-13(16)20-11-6-4-10(5-7-11)14(17)18/h4-9H,1-3H3.
What are the key properties of (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate?
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate has a molecular weight of 281.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 77247902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).