1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene

C22H21BrN2O4 — CID 90732663

IUPAC1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
SMILESCc1cc([N+](=O)[O-])ccc1-c1c(C)cccc1C.Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H15NO2.C7H6BrNO2/c1-10-5-4-6-11(2)15(10)14-8-7-13(16(17)18)9-12(14)3;1-5-4-6(9(10)11)2-3-7(5)8/h4-9H,1-3H3;2-4H,1H3
InChIKeyFDQJRYIVWWEGTF-UHFFFAOYSA-N
MW457.32 g/mol
LogP6.85
Rot. Bonds3

About 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene

1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene (PubChem CID 90732663) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
PubChem CID90732663
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
SMILESCc1cc([N+](=O)[O-])ccc1-c1c(C)cccc1C.Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H15NO2.C7H6BrNO2/c1-10-5-4-6-11(2)15(10)14-8-7-13(16(17)18)9-12(14)3;1-5-4-6(9(10)11)2-3-7(5)8/h4-9H,1-3H3;2-4H,1H3
InChIKeyFDQJRYIVWWEGTF-UHFFFAOYSA-N
XLogP6.85
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 56.85
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-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene?
The IUPAC name of 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene (CID 90732663) is 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene?
The canonical SMILES for 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene is Cc1cc([N+](=O)[O-])ccc1-c1c(C)cccc1C.Cc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene?
The InChIKey is FDQJRYIVWWEGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C7H6BrNO2/c1-10-5-4-6-11(2)15(10)14-8-7-13(16(17)18)9-12(14)3;1-5-4-6(9(10)11)2-3-7(5)8/h4-9H,1-3H3;2-4H,1H3.
What are the key properties of 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene?
1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene has a molecular weight of 457.32 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene is sourced from PubChem (CID 90732663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).