1,5-dimethyl-2,4-dinitrobenzene

C8H8N2O4 — CID 12029

IUPAC1,5-dimethyl-2,4-dinitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3
InChIKeyFOWXIRIJHSFCRC-UHFFFAOYSA-N
MW196.16 g/mol
LogP2.12
Rot. Bonds2

About 1,5-dimethyl-2,4-dinitrobenzene

1,5-dimethyl-2,4-dinitrobenzene (PubChem CID 12029) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1,5-dimethyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1,5-dimethyl-2,4-dinitrobenzene
PubChem CID12029
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name1,5-dimethyl-2,4-dinitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3
InChIKeyFOWXIRIJHSFCRC-UHFFFAOYSA-N
XLogP2.12
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 52.12
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 1,5-dimethyl-2,4-dinitrobenzene?
The IUPAC name of 1,5-dimethyl-2,4-dinitrobenzene (CID 12029) is 1,5-dimethyl-2,4-dinitrobenzene.
What is the SMILES notation for 1,5-dimethyl-2,4-dinitrobenzene?
The canonical SMILES for 1,5-dimethyl-2,4-dinitrobenzene is Cc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1,5-dimethyl-2,4-dinitrobenzene?
The InChIKey is FOWXIRIJHSFCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3.
What are the key properties of 1,5-dimethyl-2,4-dinitrobenzene?
1,5-dimethyl-2,4-dinitrobenzene has a molecular weight of 196.16 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2,4-dinitrobenzene is sourced from PubChem (CID 12029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).