4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile

C13H8BrCl2N3 — CID 107787215

IUPAC4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
SMILESN#Cc1ccc(Nc2cc(Cl)c(Cl)cc2N)c(Br)c1
InChIInChI=1S/C13H8BrCl2N3/c14-8-3-7(6-17)1-2-12(8)19-13-5-10(16)9(15)4-11(13)18/h1-5,19H,18H2
InChIKeyFXMRPDXTFVTPJE-UHFFFAOYSA-N
MW357.04 g/mol
LogP4.95
Rot. Bonds2

About 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile

4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile (PubChem CID 107787215) has the molecular formula C13H8BrCl2N3 and a molecular weight of 357.04 g/mol. Its IUPAC name is 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
PubChem CID107787215
Molecular FormulaC13H8BrCl2N3
Molecular Weight357.04 g/mol
Exact Mass354.93
IUPAC Name4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
SMILESN#Cc1ccc(Nc2cc(Cl)c(Cl)cc2N)c(Br)c1
InChIInChI=1S/C13H8BrCl2N3/c14-8-3-7(6-17)1-2-12(8)19-13-5-10(16)9(15)4-11(13)18/h1-5,19H,18H2
InChIKeyFXMRPDXTFVTPJE-UHFFFAOYSA-N
XLogP4.95
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.04
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-amino-4-(2-bromo-4-cyanoanilino)benzamide
CID 107787268
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207
4-amino-3-(2-bromo-4-cyanoanilino)benzamide
CID 107787252
2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
CID 107797069
4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
CID 63510761
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
CID 107787232
3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile?
The IUPAC name of 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile (CID 107787215) is 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile.
What is the SMILES notation for 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile?
The canonical SMILES for 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile is N#Cc1ccc(Nc2cc(Cl)c(Cl)cc2N)c(Br)c1.
What is the InChIKey of 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile?
The InChIKey is FXMRPDXTFVTPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2N3/c14-8-3-7(6-17)1-2-12(8)19-13-5-10(16)9(15)4-11(13)18/h1-5,19H,18H2.
What are the key properties of 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile?
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile has a molecular weight of 357.04 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile is sourced from PubChem (CID 107787215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).