1,3-dinitrobenzene;methyl benzoate

C14H12N2O6 — CID 174443884

IUPAC1,3-dinitrobenzene;methyl benzoate
SMILESCOC(=O)c1ccccc1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8O2.C6H4N2O4/c1-10-8(9)7-5-3-2-4-6-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-6H,1H3;1-4H
InChIKeyIPAZWCDJSLYXGI-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.98
Rot. Bonds3

About 1,3-dinitrobenzene;methyl benzoate

1,3-dinitrobenzene;methyl benzoate (PubChem CID 174443884) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1,3-dinitrobenzene;methyl benzoate.

Molecular Properties

Compound Name1,3-dinitrobenzene;methyl benzoate
PubChem CID174443884
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name1,3-dinitrobenzene;methyl benzoate
SMILESCOC(=O)c1ccccc1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8O2.C6H4N2O4/c1-10-8(9)7-5-3-2-4-6-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-6H,1H3;1-4H
InChIKeyIPAZWCDJSLYXGI-UHFFFAOYSA-N
XLogP2.98
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dinitrobenzene;methyl benzoate 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

ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride
CID 160955093
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobenzene;methyl benzoate?
The IUPAC name of 1,3-dinitrobenzene;methyl benzoate (CID 174443884) is 1,3-dinitrobenzene;methyl benzoate.
What is the SMILES notation for 1,3-dinitrobenzene;methyl benzoate?
The canonical SMILES for 1,3-dinitrobenzene;methyl benzoate is COC(=O)c1ccccc1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitrobenzene;methyl benzoate?
The InChIKey is IPAZWCDJSLYXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H4N2O4/c1-10-8(9)7-5-3-2-4-6-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-6H,1H3;1-4H.
What are the key properties of 1,3-dinitrobenzene;methyl benzoate?
1,3-dinitrobenzene;methyl benzoate has a molecular weight of 304.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobenzene;methyl benzoate is sourced from PubChem (CID 174443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).