(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate

C12H9NO8 — CID 10756264

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate
SMILESCc1oc(=O)oc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO8/c1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-5H,6H2,1H3
InChIKeyMZGIKNSLLFWGKL-UHFFFAOYSA-N
MW295.20 g/mol
LogP2.17
Rot. Bonds4

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate (PubChem CID 10756264) has the molecular formula C12H9NO8 and a molecular weight of 295.20 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate
PubChem CID10756264
Molecular FormulaC12H9NO8
Molecular Weight295.20 g/mol
Exact Mass295.03
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate
SMILESCc1oc(=O)oc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO8/c1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-5H,6H2,1H3
InChIKeyMZGIKNSLLFWGKL-UHFFFAOYSA-N
XLogP2.17
TPSA122.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate (CID 10756264) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate is Cc1oc(=O)oc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate?
The InChIKey is MZGIKNSLLFWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO8/c1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-5H,6H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate has a molecular weight of 295.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 10756264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).