1-methyl-3,5-dinitrobenzene

C7H6N2O4 — CID 12067

IUPAC1-methyl-3,5-dinitrobenzene
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3
InChIKeyRUIFULUFLANOCI-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.81
Rot. Bonds2

About 1-methyl-3,5-dinitrobenzene

1-methyl-3,5-dinitrobenzene (PubChem CID 12067) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 1-methyl-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-methyl-3,5-dinitrobenzene
PubChem CID12067
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name1-methyl-3,5-dinitrobenzene
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3
InChIKeyRUIFULUFLANOCI-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 1-methyl-3,5-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 1-methyl-3,5-dinitrobenzene?
The IUPAC name of 1-methyl-3,5-dinitrobenzene (CID 12067) is 1-methyl-3,5-dinitrobenzene.
What is the SMILES notation for 1-methyl-3,5-dinitrobenzene?
The canonical SMILES for 1-methyl-3,5-dinitrobenzene is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3,5-dinitrobenzene?
The InChIKey is RUIFULUFLANOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3.
What are the key properties of 1-methyl-3,5-dinitrobenzene?
1-methyl-3,5-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 1-methyl-3,5-dinitrobenzene is sourced from PubChem (CID 12067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).