3-bromo-4-(2,4-dibromoanilino)benzonitrile

C13H7Br3N2 — CID 82797505

IUPAC3-bromo-4-(2,4-dibromoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cc2Br)c(Br)c1
InChIInChI=1S/C13H7Br3N2/c14-9-2-4-13(11(16)6-9)18-12-3-1-8(7-17)5-10(12)15/h1-6,18H
InChIKeyXTDYLJPSTDJOLK-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.59
Rot. Bonds2

About 3-bromo-4-(2,4-dibromoanilino)benzonitrile

3-bromo-4-(2,4-dibromoanilino)benzonitrile (PubChem CID 82797505) has the molecular formula C13H7Br3N2 and a molecular weight of 430.93 g/mol. Its IUPAC name is 3-bromo-4-(2,4-dibromoanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2,4-dibromoanilino)benzonitrile
PubChem CID82797505
Molecular FormulaC13H7Br3N2
Molecular Weight430.93 g/mol
Exact Mass427.82
IUPAC Name3-bromo-4-(2,4-dibromoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cc2Br)c(Br)c1
InChIInChI=1S/C13H7Br3N2/c14-9-2-4-13(11(16)6-9)18-12-3-1-8(7-17)5-10(12)15/h1-6,18H
InChIKeyXTDYLJPSTDJOLK-UHFFFAOYSA-N
XLogP5.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2,4-dibromoanilino)pyridine-3-carbonitrile
CID 54953901
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
3-bromo-4-(2-propan-2-ylanilino)benzonitrile
CID 82797986
2,5-dibromo-N-(2-bromo-4-cyanophenyl)benzamide
CID 114371240
3-bromo-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 82797410
4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207
3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
CID 82785652
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
3-bromo-4-[4-(diethylamino)anilino]benzonitrile
CID 82785653

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,4-dibromoanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(2,4-dibromoanilino)benzonitrile (CID 82797505) is 3-bromo-4-(2,4-dibromoanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2,4-dibromoanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2,4-dibromoanilino)benzonitrile is N#Cc1ccc(Nc2ccc(Br)cc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,4-dibromoanilino)benzonitrile?
The InChIKey is XTDYLJPSTDJOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3N2/c14-9-2-4-13(11(16)6-9)18-12-3-1-8(7-17)5-10(12)15/h1-6,18H.
What are the key properties of 3-bromo-4-(2,4-dibromoanilino)benzonitrile?
3-bromo-4-(2,4-dibromoanilino)benzonitrile has a molecular weight of 430.93 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,4-dibromoanilino)benzonitrile is sourced from PubChem (CID 82797505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).