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

C15H14BrN3O — CID 169385065

IUPAC2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1CNNc1ccccc1
InChIInChI=1S/C15H14BrN3O/c16-13-6-7-15(20-9-8-17)12(10-13)11-18-19-14-4-2-1-3-5-14/h1-7,10,18-19H,9,11H2
InChIKeyXCOWWZAVYJYCKU-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.47
Rot. Bonds6

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

2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile (PubChem CID 169385065) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
PubChem CID169385065
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1CNNc1ccccc1
InChIInChI=1S/C15H14BrN3O/c16-13-6-7-15(20-9-8-17)12(10-13)11-18-19-14-4-2-1-3-5-14/h1-7,10,18-19H,9,11H2
InChIKeyXCOWWZAVYJYCKU-UHFFFAOYSA-N
XLogP3.47
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
CID 169386228
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169386012
2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 169382164
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721191
1-[[2-[(3-bromophenyl)methoxy]-5-chlorophenyl]methyl]-2-phenylhydrazine
CID 169386020
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 60781205
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
1-[(5-chloro-2-propoxyphenyl)methyl]-2-phenylhydrazine
CID 169384738

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile (CID 169385065) is 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile is N#CCOc1ccc(Br)cc1CNNc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile?
The InChIKey is XCOWWZAVYJYCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-13-6-7-15(20-9-8-17)12(10-13)11-18-19-14-4-2-1-3-5-14/h1-7,10,18-19H,9,11H2.
What are the key properties of 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile?
2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 169385065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).