[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate

C21H12N4O12 — CID 3090029

IUPAC[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
SMILESCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H12N4O12/c1-11-18(36-20(26)14-7-5-12(22(28)29)9-16(14)24(32)33)3-2-4-19(11)37-21(27)15-8-6-13(23(30)31)10-17(15)25(34)35/h2-10H,1H3
InChIKeyOTYGNMASNVGLTP-UHFFFAOYSA-N
MW512.34 g/mol
LogP4.07
Rot. Bonds8

About [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate

[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate (PubChem CID 3090029) has the molecular formula C21H12N4O12 and a molecular weight of 512.34 g/mol. Its IUPAC name is [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate.

Molecular Properties

Compound Name[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
PubChem CID3090029
Molecular FormulaC21H12N4O12
Molecular Weight512.34 g/mol
Exact Mass512.05
IUPAC Name[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
SMILESCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H12N4O12/c1-11-18(36-20(26)14-7-5-12(22(28)29)9-16(14)24(32)33)3-2-4-19(11)37-21(27)15-8-6-13(23(30)31)10-17(15)25(34)35/h2-10H,1H3
InChIKeyOTYGNMASNVGLTP-UHFFFAOYSA-N
XLogP4.07
TPSA225.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

amino 2,4-dinitrobenzoate
CID 171789666
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
chloryl 2,4-dinitrobenzoate
CID 141207140
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate
CID 141326828
[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate
CID 4073369
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
quinolin-8-yl 2,5-dinitrobenzoate
CID 3124826
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
CID 56796753
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate?
The IUPAC name of [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate (CID 3090029) is [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate.
What is the SMILES notation for [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate?
The canonical SMILES for [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate is Cc1c(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate?
The InChIKey is OTYGNMASNVGLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O12/c1-11-18(36-20(26)14-7-5-12(22(28)29)9-16(14)24(32)33)3-2-4-19(11)37-21(27)15-8-6-13(23(30)31)10-17(15)25(34)35/h2-10H,1H3.
What are the key properties of [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate?
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate has a molecular weight of 512.34 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate is sourced from PubChem (CID 3090029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).