2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile

C10H4BrF2N3O — CID 168542993

IUPAC2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C10H4BrF2N3O/c11-6-1-7(10(17)9(13)8(6)12)16-4-5(2-14)3-15/h1,4,16-17H
InChIKeyKEOSTPHLSQTSCD-UHFFFAOYSA-N
MW300.06 g/mol
LogP2.78
Rot. Bonds2

About 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile

2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile (PubChem CID 168542993) has the molecular formula C10H4BrF2N3O and a molecular weight of 300.06 g/mol. Its IUPAC name is 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
PubChem CID168542993
Molecular FormulaC10H4BrF2N3O
Molecular Weight300.06 g/mol
Exact Mass298.95
IUPAC Name2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C10H4BrF2N3O/c11-6-1-7(10(17)9(13)8(6)12)16-4-5(2-14)3-15/h1,4,16-17H
InChIKeyKEOSTPHLSQTSCD-UHFFFAOYSA-N
XLogP2.78
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.06
LogP ≤ 52.78
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
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-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541377
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile (CID 168542993) is 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(Br)c(F)c(F)c1O.
What is the InChIKey of 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile?
The InChIKey is KEOSTPHLSQTSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF2N3O/c11-6-1-7(10(17)9(13)8(6)12)16-4-5(2-14)3-15/h1,4,16-17H.
What are the key properties of 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile?
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile has a molecular weight of 300.06 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168542993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).