2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile

C10H5BrFN3O — CID 168545339

IUPAC2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(O)ccc(Br)c1F
InChIInChI=1S/C10H5BrFN3O/c11-7-1-2-8(16)10(9(7)12)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeyITAVMBKGIOQPRK-UHFFFAOYSA-N
MW282.07 g/mol
LogP2.64
Rot. Bonds2

About 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile

2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile (PubChem CID 168545339) has the molecular formula C10H5BrFN3O and a molecular weight of 282.07 g/mol. Its IUPAC name is 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
PubChem CID168545339
Molecular FormulaC10H5BrFN3O
Molecular Weight282.07 g/mol
Exact Mass280.96
IUPAC Name2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(O)ccc(Br)c1F
InChIInChI=1S/C10H5BrFN3O/c11-7-1-2-8(16)10(9(7)12)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeyITAVMBKGIOQPRK-UHFFFAOYSA-N
XLogP2.64
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.07
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
2-[(4-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168542180
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639
2-[(2,3,5,6-tetrafluoroanilino)methylidene]propanedinitrile
CID 26485483
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile
CID 168545327
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168511705
2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
CID 168542480

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile (CID 168545339) is 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1c(O)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile?
The InChIKey is ITAVMBKGIOQPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFN3O/c11-7-1-2-8(16)10(9(7)12)15-5-6(3-13)4-14/h1-2,5,15-16H.
What are the key properties of 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile?
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile has a molecular weight of 282.07 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).