1,4-dimethyl-2,3-dinitrobenzene

C8H8N2O4 — CID 3916406

IUPAC1,4-dimethyl-2,3-dinitrobenzene
SMILESCc1ccc(C)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-5-3-4-6(2)8(10(13)14)7(5)9(11)12/h3-4H,1-2H3
InChIKeyZCFSWYZFGJAUKK-UHFFFAOYSA-N
MW196.16 g/mol
LogP2.12
Rot. Bonds2

About 1,4-dimethyl-2,3-dinitrobenzene

1,4-dimethyl-2,3-dinitrobenzene (PubChem CID 3916406) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1,4-dimethyl-2,3-dinitrobenzene.

Molecular Properties

Compound Name1,4-dimethyl-2,3-dinitrobenzene
PubChem CID3916406
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name1,4-dimethyl-2,3-dinitrobenzene
SMILESCc1ccc(C)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-5-3-4-6(2)8(10(13)14)7(5)9(11)12/h3-4H,1-2H3
InChIKeyZCFSWYZFGJAUKK-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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Related Compounds

1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
sodium 3,6-dimethyl-2-nitrobenzenesulfinate
CID 165453903
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
6-methyl-5-nitroquinoxaline
CID 55271660
6-methyl-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 12835978
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
2-fluoro-4-methyl-3-nitrobenzaldehyde
CID 130767898

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3-dinitrobenzene?
The IUPAC name of 1,4-dimethyl-2,3-dinitrobenzene (CID 3916406) is 1,4-dimethyl-2,3-dinitrobenzene.
What is the SMILES notation for 1,4-dimethyl-2,3-dinitrobenzene?
The canonical SMILES for 1,4-dimethyl-2,3-dinitrobenzene is Cc1ccc(C)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,4-dimethyl-2,3-dinitrobenzene?
The InChIKey is ZCFSWYZFGJAUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-5-3-4-6(2)8(10(13)14)7(5)9(11)12/h3-4H,1-2H3.
What are the key properties of 1,4-dimethyl-2,3-dinitrobenzene?
1,4-dimethyl-2,3-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 1,4-dimethyl-2,3-dinitrobenzene is sourced from PubChem (CID 3916406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).