2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile

C15H11BrN2O — CID 2796509

IUPAC2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile
SMILESN#CCc1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C15H11BrN2O/c16-13-3-6-15(19)12(9-13)10-18-14-4-1-11(2-5-14)7-8-17/h1-6,9-10,19H,7H2/b18-10+
InChIKeySFWKIXVREHSUAF-VCHYOVAHSA-N
MW315.17 g/mol
LogP3.97
Rot. Bonds3

About 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile

2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile (PubChem CID 2796509) has the molecular formula C15H11BrN2O and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile
PubChem CID2796509
Molecular FormulaC15H11BrN2O
Molecular Weight315.17 g/mol
Exact Mass314.01
IUPAC Name2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile
SMILESN#CCc1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C15H11BrN2O/c16-13-3-6-15(19)12(9-13)10-18-14-4-1-11(2-5-14)7-8-17/h1-6,9-10,19H,7H2/b18-10+
InChIKeySFWKIXVREHSUAF-VCHYOVAHSA-N
XLogP3.97
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.97
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 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile (CID 2796509) is 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile is N#CCc1ccc(/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile?
The InChIKey is SFWKIXVREHSUAF-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H11BrN2O/c16-13-3-6-15(19)12(9-13)10-18-14-4-1-11(2-5-14)7-8-17/h1-6,9-10,19H,7H2/b18-10+.
What are the key properties of 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile?
2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile has a molecular weight of 315.17 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile is sourced from PubChem (CID 2796509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).