1-bromo-2-methyl-3,4-dinitrobenzene

C7H5BrN2O4 — CID 15889633

IUPAC1-bromo-2-methyl-3,4-dinitrobenzene
SMILESCc1c(Br)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H5BrN2O4/c1-4-5(8)2-3-6(9(11)12)7(4)10(13)14/h2-3H,1H3
InChIKeyOXYXHHOXCIPFBY-UHFFFAOYSA-N
MW261.03 g/mol
LogP2.57
Rot. Bonds2

About 1-bromo-2-methyl-3,4-dinitrobenzene

1-bromo-2-methyl-3,4-dinitrobenzene (PubChem CID 15889633) has the molecular formula C7H5BrN2O4 and a molecular weight of 261.03 g/mol. Its IUPAC name is 1-bromo-2-methyl-3,4-dinitrobenzene.

Molecular Properties

Compound Name1-bromo-2-methyl-3,4-dinitrobenzene
PubChem CID15889633
Molecular FormulaC7H5BrN2O4
Molecular Weight261.03 g/mol
Exact Mass259.94
IUPAC Name1-bromo-2-methyl-3,4-dinitrobenzene
SMILESCc1c(Br)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H5BrN2O4/c1-4-5(8)2-3-6(9(11)12)7(4)10(13)14/h2-3H,1H3
InChIKeyOXYXHHOXCIPFBY-UHFFFAOYSA-N
XLogP2.57
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.03
LogP ≤ 52.57
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-bromo-2-methyl-3,4-dinitrobenzene?
The IUPAC name of 1-bromo-2-methyl-3,4-dinitrobenzene (CID 15889633) is 1-bromo-2-methyl-3,4-dinitrobenzene.
What is the SMILES notation for 1-bromo-2-methyl-3,4-dinitrobenzene?
The canonical SMILES for 1-bromo-2-methyl-3,4-dinitrobenzene is Cc1c(Br)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-methyl-3,4-dinitrobenzene?
The InChIKey is OXYXHHOXCIPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O4/c1-4-5(8)2-3-6(9(11)12)7(4)10(13)14/h2-3H,1H3.
What are the key properties of 1-bromo-2-methyl-3,4-dinitrobenzene?
1-bromo-2-methyl-3,4-dinitrobenzene has a molecular weight of 261.03 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3,4-dinitrobenzene is sourced from PubChem (CID 15889633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).