2-methylpropyl (4-nitrophenyl) carbonate

C11H13NO5 — CID 6429250

IUPAC2-methylpropyl (4-nitrophenyl) carbonate
SMILESCC(C)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-8(2)7-16-11(13)17-10-5-3-9(4-6-10)12(14)15/h3-6,8H,7H2,1-2H3
InChIKeyWLRSOECSWRWZTI-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.77
Rot. Bonds4

About 2-methylpropyl (4-nitrophenyl) carbonate

2-methylpropyl (4-nitrophenyl) carbonate (PubChem CID 6429250) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-methylpropyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-methylpropyl (4-nitrophenyl) carbonate
PubChem CID6429250
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-methylpropyl (4-nitrophenyl) carbonate
SMILESCC(C)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-8(2)7-16-11(13)17-10-5-3-9(4-6-10)12(14)15/h3-6,8H,7H2,1-2H3
InChIKeyWLRSOECSWRWZTI-UHFFFAOYSA-N
XLogP2.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-methylpropyl (4-nitrophenyl) carbonate (CID 6429250) is 2-methylpropyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-methylpropyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-methylpropyl (4-nitrophenyl) carbonate is CC(C)COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylpropyl (4-nitrophenyl) carbonate?
The InChIKey is WLRSOECSWRWZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-8(2)7-16-11(13)17-10-5-3-9(4-6-10)12(14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methylpropyl (4-nitrophenyl) carbonate?
2-methylpropyl (4-nitrophenyl) carbonate has a molecular weight of 239.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 6429250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).