1-(dinitromethyl)-4-methylbenzene

C8H8N2O4 — CID 14119213

IUPAC1-(dinitromethyl)-4-methylbenzene
SMILESCc1ccc(C([N+](=O)[O-])[N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h2-5,8H,1H3
InChIKeyOCQVADFOKRSIDO-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.55
Rot. Bonds3

About 1-(dinitromethyl)-4-methylbenzene

1-(dinitromethyl)-4-methylbenzene (PubChem CID 14119213) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1-(dinitromethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(dinitromethyl)-4-methylbenzene
PubChem CID14119213
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name1-(dinitromethyl)-4-methylbenzene
SMILESCc1ccc(C([N+](=O)[O-])[N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h2-5,8H,1H3
InChIKeyOCQVADFOKRSIDO-UHFFFAOYSA-N
XLogP1.55
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(dinitromethyl)-4-methylbenzene 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-(dinitromethyl)-4-methylbenzene?
The IUPAC name of 1-(dinitromethyl)-4-methylbenzene (CID 14119213) is 1-(dinitromethyl)-4-methylbenzene.
What is the SMILES notation for 1-(dinitromethyl)-4-methylbenzene?
The canonical SMILES for 1-(dinitromethyl)-4-methylbenzene is Cc1ccc(C([N+](=O)[O-])[N+](=O)[O-])cc1.
What is the InChIKey of 1-(dinitromethyl)-4-methylbenzene?
The InChIKey is OCQVADFOKRSIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h2-5,8H,1H3.
What are the key properties of 1-(dinitromethyl)-4-methylbenzene?
1-(dinitromethyl)-4-methylbenzene has a molecular weight of 196.16 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dinitromethyl)-4-methylbenzene is sourced from PubChem (CID 14119213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).