2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile

C15H12BrN3O — CID 169382164

IUPAC2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1C=NNc1ccccc1
InChIInChI=1S/C15H12BrN3O/c16-13-6-7-15(20-9-8-17)12(10-13)11-18-19-14-4-2-1-3-5-14/h1-7,10-11,19H,9H2
InChIKeyUXINCOAOQBOKLA-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.80
Rot. Bonds5

About 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile

2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile (PubChem CID 169382164) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
PubChem CID169382164
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1C=NNc1ccccc1
InChIInChI=1S/C15H12BrN3O/c16-13-6-7-15(20-9-8-17)12(10-13)11-18-19-14-4-2-1-3-5-14/h1-7,10-11,19H,9H2
InChIKeyUXINCOAOQBOKLA-UHFFFAOYSA-N
XLogP3.80
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 51427306
2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 168576917
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383060
2-[2-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 6054346
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110338538
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 126039162
2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
CID 169385065
3-bromo-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 19655678
1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 19579301
2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 50870627
2-[2-[(E)-(acridin-9-ylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 44715040

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile (CID 169382164) is 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccc(Br)cc1C=NNc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile?
The InChIKey is UXINCOAOQBOKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-13-6-7-15(20-9-8-17)12(10-13)11-18-19-14-4-2-1-3-5-14/h1-7,10-11,19H,9H2.
What are the key properties of 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile?
2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile has a molecular weight of 330.19 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 169382164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).