4-methyl-1,2-dinitrobenzene

C7H6N2O4 — CID 11883

IUPAC4-methyl-1,2-dinitrobenzene
SMILESCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
InChIKeyINYDMNPNDHRJQJ-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.81
Rot. Bonds2

About 4-methyl-1,2-dinitrobenzene

4-methyl-1,2-dinitrobenzene (PubChem CID 11883) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 4-methyl-1,2-dinitrobenzene.

Molecular Properties

Compound Name4-methyl-1,2-dinitrobenzene
PubChem CID11883
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name4-methyl-1,2-dinitrobenzene
SMILESCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
InChIKeyINYDMNPNDHRJQJ-UHFFFAOYSA-N
XLogP1.81
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-1,2-dinitrobenzene 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 4-methyl-1,2-dinitrobenzene?
The IUPAC name of 4-methyl-1,2-dinitrobenzene (CID 11883) is 4-methyl-1,2-dinitrobenzene.
What is the SMILES notation for 4-methyl-1,2-dinitrobenzene?
The canonical SMILES for 4-methyl-1,2-dinitrobenzene is Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-1,2-dinitrobenzene?
The InChIKey is INYDMNPNDHRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3.
What are the key properties of 4-methyl-1,2-dinitrobenzene?
4-methyl-1,2-dinitrobenzene has a molecular weight of 182.14 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2-dinitrobenzene is sourced from PubChem (CID 11883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).