2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile

C9H7BrN2O2 — CID 137279063

IUPAC2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile
SMILESN#CCO/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H7BrN2O2/c10-8-1-2-9(13)7(5-8)6-12-14-4-3-11/h1-2,5-6,13H,4H2/b12-6+
InChIKeyPXIPEOFBBHAUMA-WUXMJOGZSA-N
MW255.07 g/mol
LogP2.03
Rot. Bonds3

About 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile

2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile (PubChem CID 137279063) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile.

Molecular Properties

Compound Name2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile
PubChem CID137279063
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile
SMILESN#CCO/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H7BrN2O2/c10-8-1-2-9(13)7(5-8)6-12-14-4-3-11/h1-2,5-6,13H,4H2/b12-6+
InChIKeyPXIPEOFBBHAUMA-WUXMJOGZSA-N
XLogP2.03
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol
CID 137314174
4-bromo-2-[(E)-hept-4-ynoxyiminomethyl]phenol
CID 137304156
4-bromo-2-[(E)-cyclohexylmethoxyiminomethyl]phenol
CID 137314179
2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile
CID 2796509
4-chloro-2-[(E)-[(E)-2,3-dibromoprop-2-enoxy]iminomethyl]phenol
CID 137303928
4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol
CID 137276920
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173
3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile
CID 721960
2-[[(2-hydroxy-5-methoxyphenyl)methylideneamino]oxymethoxyiminomethyl]-4-methoxyphenol
CID 136914415
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile?
The IUPAC name of 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile (CID 137279063) is 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile.
What is the SMILES notation for 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile?
The canonical SMILES for 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile is N#CCO/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile?
The InChIKey is PXIPEOFBBHAUMA-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-8-1-2-9(13)7(5-8)6-12-14-4-3-11/h1-2,5-6,13H,4H2/b12-6+.
What are the key properties of 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile?
2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile has a molecular weight of 255.07 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile is sourced from PubChem (CID 137279063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).