4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile

C15H10BrN3O — CID 107788143

IUPAC4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(O)c(Br)c2)cc1C#N
InChIInChI=1S/C15H10BrN3O/c16-14-5-10(1-4-15(14)20)9-19-13-3-2-11(7-17)12(6-13)8-18/h1-6,19-20H,9H2
InChIKeyZUWBYCKADGWRAW-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.51
Rot. Bonds3

About 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile

4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788143) has the molecular formula C15H10BrN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107788143
Molecular FormulaC15H10BrN3O
Molecular Weight328.17 g/mol
Exact Mass327.00
IUPAC Name4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(O)c(Br)c2)cc1C#N
InChIInChI=1S/C15H10BrN3O/c16-14-5-10(1-4-15(14)20)9-19-13-3-2-11(7-17)12(6-13)8-18/h1-6,19-20H,9H2
InChIKeyZUWBYCKADGWRAW-UHFFFAOYSA-N
XLogP3.51
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788315
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
CID 55057823
2-bromo-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 63046915
2-bromo-4-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 63046192

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile (CID 107788143) is 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile is N#Cc1ccc(NCc2ccc(O)c(Br)c2)cc1C#N.
What is the InChIKey of 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is ZUWBYCKADGWRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O/c16-14-5-10(1-4-15(14)20)9-19-13-3-2-11(7-17)12(6-13)8-18/h1-6,19-20H,9H2.
What are the key properties of 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 328.17 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).