2-methyl-1,3-dinitrobenzene

C7H6N2O4 — CID 11813

IUPAC2-methyl-1,3-dinitrobenzene
SMILESCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
InChIKeyXTRDKALNCIHHNI-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.81
Rot. Bonds2

About 2-methyl-1,3-dinitrobenzene

2-methyl-1,3-dinitrobenzene (PubChem CID 11813) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-methyl-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-methyl-1,3-dinitrobenzene
PubChem CID11813
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name2-methyl-1,3-dinitrobenzene
SMILESCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
InChIKeyXTRDKALNCIHHNI-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dinitrobenzene?
The IUPAC name of 2-methyl-1,3-dinitrobenzene (CID 11813) is 2-methyl-1,3-dinitrobenzene.
What is the SMILES notation for 2-methyl-1,3-dinitrobenzene?
The canonical SMILES for 2-methyl-1,3-dinitrobenzene is Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1,3-dinitrobenzene?
The InChIKey is XTRDKALNCIHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-dinitrobenzene?
2-methyl-1,3-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 2-methyl-1,3-dinitrobenzene is sourced from PubChem (CID 11813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).