3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile

C14H11BrN2O2 — CID 43722774

IUPAC3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(O)cc2O)c(Br)c1
InChIInChI=1S/C14H11BrN2O2/c15-12-5-9(7-16)1-4-13(12)17-8-10-2-3-11(18)6-14(10)19/h1-6,17-19H,8H2
InChIKeyIRHJRRJPQGECLL-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.34
Rot. Bonds3

About 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile

3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile (PubChem CID 43722774) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
PubChem CID43722774
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(O)cc2O)c(Br)c1
InChIInChI=1S/C14H11BrN2O2/c15-12-5-9(7-16)1-4-13(12)17-8-10-2-3-11(18)6-14(10)19/h1-6,17-19H,8H2
InChIKeyIRHJRRJPQGECLL-UHFFFAOYSA-N
XLogP3.34
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
CID 62473676
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 107791392
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile (CID 43722774) is 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(O)cc2O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
The InChIKey is IRHJRRJPQGECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-12-5-9(7-16)1-4-13(12)17-8-10-2-3-11(18)6-14(10)19/h1-6,17-19H,8H2.
What are the key properties of 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile?
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile has a molecular weight of 319.16 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43722774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).