5-methylhexan-2-yl (4-nitrophenyl) carbonate

C14H19NO5 — CID 54052953

IUPAC5-methylhexan-2-yl (4-nitrophenyl) carbonate
SMILESCC(C)CCC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO5/c1-10(2)4-5-11(3)19-14(16)20-13-8-6-12(7-9-13)15(17)18/h6-11H,4-5H2,1-3H3
InChIKeyLUFHHCIDOPAWSK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.93
Rot. Bonds6

About 5-methylhexan-2-yl (4-nitrophenyl) carbonate

5-methylhexan-2-yl (4-nitrophenyl) carbonate (PubChem CID 54052953) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-methylhexan-2-yl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name5-methylhexan-2-yl (4-nitrophenyl) carbonate
PubChem CID54052953
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name5-methylhexan-2-yl (4-nitrophenyl) carbonate
SMILESCC(C)CCC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO5/c1-10(2)4-5-11(3)19-14(16)20-13-8-6-12(7-9-13)15(17)18/h6-11H,4-5H2,1-3H3
InChIKeyLUFHHCIDOPAWSK-UHFFFAOYSA-N
XLogP3.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.93
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
[(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
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
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259

Frequently Asked Questions

What is the IUPAC name of 5-methylhexan-2-yl (4-nitrophenyl) carbonate?
The IUPAC name of 5-methylhexan-2-yl (4-nitrophenyl) carbonate (CID 54052953) is 5-methylhexan-2-yl (4-nitrophenyl) carbonate.
What is the SMILES notation for 5-methylhexan-2-yl (4-nitrophenyl) carbonate?
The canonical SMILES for 5-methylhexan-2-yl (4-nitrophenyl) carbonate is CC(C)CCC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methylhexan-2-yl (4-nitrophenyl) carbonate?
The InChIKey is LUFHHCIDOPAWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10(2)4-5-11(3)19-14(16)20-13-8-6-12(7-9-13)15(17)18/h6-11H,4-5H2,1-3H3.
What are the key properties of 5-methylhexan-2-yl (4-nitrophenyl) carbonate?
5-methylhexan-2-yl (4-nitrophenyl) carbonate has a molecular weight of 281.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexan-2-yl (4-nitrophenyl) carbonate is sourced from PubChem (CID 54052953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).