2,4-dichloro-3-methyl-1,5-dinitrobenzene

C7H4Cl2N2O4 — CID 619578

IUPAC2,4-dichloro-3-methyl-1,5-dinitrobenzene
SMILESCc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H4Cl2N2O4/c1-3-6(8)4(10(12)13)2-5(7(3)9)11(14)15/h2H,1H3
InChIKeyJPOQYGXPWJDBLY-UHFFFAOYSA-N
MW251.02 g/mol
LogP3.12
Rot. Bonds2

About 2,4-dichloro-3-methyl-1,5-dinitrobenzene

2,4-dichloro-3-methyl-1,5-dinitrobenzene (PubChem CID 619578) has the molecular formula C7H4Cl2N2O4 and a molecular weight of 251.02 g/mol. Its IUPAC name is 2,4-dichloro-3-methyl-1,5-dinitrobenzene.

Molecular Properties

Compound Name2,4-dichloro-3-methyl-1,5-dinitrobenzene
PubChem CID619578
Molecular FormulaC7H4Cl2N2O4
Molecular Weight251.02 g/mol
Exact Mass249.95
IUPAC Name2,4-dichloro-3-methyl-1,5-dinitrobenzene
SMILESCc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H4Cl2N2O4/c1-3-6(8)4(10(12)13)2-5(7(3)9)11(14)15/h2H,1H3
InChIKeyJPOQYGXPWJDBLY-UHFFFAOYSA-N
XLogP3.12
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.02
LogP ≤ 53.12
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

4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
1-chloro-7-methyl-2,4-dinitronaphthalene
CID 165356913
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
4-chloro-3-methyl-5-nitrophenol
CID 118799935
2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene
CID 161472534
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
CID 21442507
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-methyl-1,5-dinitrobenzene?
The IUPAC name of 2,4-dichloro-3-methyl-1,5-dinitrobenzene (CID 619578) is 2,4-dichloro-3-methyl-1,5-dinitrobenzene.
What is the SMILES notation for 2,4-dichloro-3-methyl-1,5-dinitrobenzene?
The canonical SMILES for 2,4-dichloro-3-methyl-1,5-dinitrobenzene is Cc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2,4-dichloro-3-methyl-1,5-dinitrobenzene?
The InChIKey is JPOQYGXPWJDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2O4/c1-3-6(8)4(10(12)13)2-5(7(3)9)11(14)15/h2H,1H3.
What are the key properties of 2,4-dichloro-3-methyl-1,5-dinitrobenzene?
2,4-dichloro-3-methyl-1,5-dinitrobenzene has a molecular weight of 251.02 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-methyl-1,5-dinitrobenzene is sourced from PubChem (CID 619578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).