1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene

C19H15BrN2O4 — CID 161180202

IUPAC1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene
SMILESCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C13H11NO2.C6H4BrNO2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16;7-5-1-3-6(4-2-5)8(9)10/h2-9H,1H3;1-4H
InChIKeyUSIQTFMNINWKBG-UHFFFAOYSA-N
MW415.24 g/mol
LogP5.93
Rot. Bonds3

About 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene

1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene (PubChem CID 161180202) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene
PubChem CID161180202
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene
SMILESCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C13H11NO2.C6H4BrNO2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16;7-5-1-3-6(4-2-5)8(9)10/h2-9H,1H3;1-4H
InChIKeyUSIQTFMNINWKBG-UHFFFAOYSA-N
XLogP5.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 55.93
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-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene?
The IUPAC name of 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene (CID 161180202) is 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene.
What is the SMILES notation for 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene?
The canonical SMILES for 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene is Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene?
The InChIKey is USIQTFMNINWKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C6H4BrNO2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16;7-5-1-3-6(4-2-5)8(9)10/h2-9H,1H3;1-4H.
What are the key properties of 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene?
1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene has a molecular weight of 415.24 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene is sourced from PubChem (CID 161180202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).