3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile

C14H9BrN2O — CID 721960

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile
SMILESN#Cc1cccc(/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C14H9BrN2O/c15-12-4-5-14(18)11(7-12)9-17-13-3-1-2-10(6-13)8-16/h1-7,9,18H/b17-9+
InChIKeyFXBNNCOXFJBSSC-RQZCQDPDSA-N
MW301.14 g/mol
LogP3.78
Rot. Bonds2

About 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile

3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile (PubChem CID 721960) has the molecular formula C14H9BrN2O and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile
PubChem CID721960
Molecular FormulaC14H9BrN2O
Molecular Weight301.14 g/mol
Exact Mass299.99
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile
SMILESN#Cc1cccc(/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C14H9BrN2O/c15-12-4-5-14(18)11(7-12)9-17-13-3-1-2-10(6-13)8-16/h1-7,9,18H/b17-9+
InChIKeyFXBNNCOXFJBSSC-RQZCQDPDSA-N
XLogP3.78
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile (CID 721960) is 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile is N#Cc1cccc(/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile?
The InChIKey is FXBNNCOXFJBSSC-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H9BrN2O/c15-12-4-5-14(18)11(7-12)9-17-13-3-1-2-10(6-13)8-16/h1-7,9,18H/b17-9+.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile?
3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile has a molecular weight of 301.14 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile is sourced from PubChem (CID 721960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).