2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile

C14H9Br2ClN2O — CID 107740562

IUPAC2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cc(Br)c(O)c(Br)c2)ccc1Cl
InChIInChI=1S/C14H9Br2ClN2O/c15-11-3-8(4-12(16)14(11)20)7-19-10-1-2-13(17)9(5-10)6-18/h1-5,19-20H,7H2
InChIKeySLHJJRORCLMPFO-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.05
Rot. Bonds3

About 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile

2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile (PubChem CID 107740562) has the molecular formula C14H9Br2ClN2O and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
PubChem CID107740562
Molecular FormulaC14H9Br2ClN2O
Molecular Weight416.50 g/mol
Exact Mass413.88
IUPAC Name2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cc(Br)c(O)c(Br)c2)ccc1Cl
InChIInChI=1S/C14H9Br2ClN2O/c15-11-3-8(4-12(16)14(11)20)7-19-10-1-2-13(17)9(5-10)6-18/h1-5,19-20H,7H2
InChIKeySLHJJRORCLMPFO-UHFFFAOYSA-N
XLogP5.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
CID 43686842
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
CID 107741009
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969
2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 107740455
2,6-dibromo-4-[(3-hydroxy-4-methylanilino)methyl]phenol
CID 107741199
2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
CID 137474064
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile (CID 107740562) is 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile is N#Cc1cc(NCc2cc(Br)c(O)c(Br)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile?
The InChIKey is SLHJJRORCLMPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClN2O/c15-11-3-8(4-12(16)14(11)20)7-19-10-1-2-13(17)9(5-10)6-18/h1-5,19-20H,7H2.
What are the key properties of 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile?
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile has a molecular weight of 416.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107740562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).