2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate

C19H18N2O8 — CID 91720665

IUPAC2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O8/c1-3-8-28-18(22)14-6-4-5-7-15(14)19(23)29-11-13-9-16(20(24)25)12(2)17(10-13)21(26)27/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyZUNYYKSSZDXARE-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.74
Rot. Bonds8

About 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate

2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 91720665) has the molecular formula C19H18N2O8 and a molecular weight of 402.36 g/mol. Its IUPAC name is 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID91720665
Molecular FormulaC19H18N2O8
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O8/c1-3-8-28-18(22)14-6-4-5-7-15(14)19(23)29-11-13-9-16(20(24)25)12(2)17(10-13)21(26)27/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyZUNYYKSSZDXARE-UHFFFAOYSA-N
XLogP3.74
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.74
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'}

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Related Compounds

1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720241
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
propyl 2-methylbenzoate
CID 23432654
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
propyl 2-methyl-6-nitrobenzoate
CID 43416519
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072

Frequently Asked Questions

What is the IUPAC name of 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate (CID 91720665) is 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is ZUNYYKSSZDXARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O8/c1-3-8-28-18(22)14-6-4-5-7-15(14)19(23)29-11-13-9-16(20(24)25)12(2)17(10-13)21(26)27/h4-7,9-10H,3,8,11H2,1-2H3.
What are the key properties of 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate?
2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 402.36 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).