methyl 2-(diacetyloxymethyl)-5-nitrobenzoate

C13H13NO8 — CID 59655994

IUPACmethyl 2-(diacetyloxymethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H13NO8/c1-7(15)21-13(22-8(2)16)10-5-4-9(14(18)19)6-11(10)12(17)20-3/h4-6,13H,1-3H3
InChIKeyPSZRFTFZRZCXBA-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-(diacetyloxymethyl)-5-nitrobenzoate

methyl 2-(diacetyloxymethyl)-5-nitrobenzoate (PubChem CID 59655994) has the molecular formula C13H13NO8 and a molecular weight of 311.25 g/mol. Its IUPAC name is methyl 2-(diacetyloxymethyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(diacetyloxymethyl)-5-nitrobenzoate
PubChem CID59655994
Molecular FormulaC13H13NO8
Molecular Weight311.25 g/mol
Exact Mass311.06
IUPAC Namemethyl 2-(diacetyloxymethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H13NO8/c1-7(15)21-13(22-8(2)16)10-5-4-9(14(18)19)6-11(10)12(17)20-3/h4-6,13H,1-3H3
InChIKeyPSZRFTFZRZCXBA-UHFFFAOYSA-N
XLogP1.51
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(diacetyloxymethyl)-5-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
CID 170820838
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
CID 174555937

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diacetyloxymethyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(diacetyloxymethyl)-5-nitrobenzoate (CID 59655994) is methyl 2-(diacetyloxymethyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(diacetyloxymethyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(diacetyloxymethyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(OC(C)=O)OC(C)=O.
What is the InChIKey of methyl 2-(diacetyloxymethyl)-5-nitrobenzoate?
The InChIKey is PSZRFTFZRZCXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO8/c1-7(15)21-13(22-8(2)16)10-5-4-9(14(18)19)6-11(10)12(17)20-3/h4-6,13H,1-3H3.
What are the key properties of methyl 2-(diacetyloxymethyl)-5-nitrobenzoate?
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate has a molecular weight of 311.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diacetyloxymethyl)-5-nitrobenzoate is sourced from PubChem (CID 59655994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).