2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile

C17H12BrN3O — CID 168544069

IUPAC2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)cc1C(O)c1ccccc1
InChIInChI=1S/C17H12BrN3O/c18-14-6-7-16(21-11-12(9-19)10-20)15(8-14)17(22)13-4-2-1-3-5-13/h1-8,11,17,21-22H
InChIKeyMHOFCEVIYMFNAO-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.87
Rot. Bonds4

About 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile

2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile (PubChem CID 168544069) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
PubChem CID168544069
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)cc1C(O)c1ccccc1
InChIInChI=1S/C17H12BrN3O/c18-14-6-7-16(21-11-12(9-19)10-20)15(8-14)17(22)13-4-2-1-3-5-13/h1-8,11,17,21-22H
InChIKeyMHOFCEVIYMFNAO-UHFFFAOYSA-N
XLogP3.87
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544753
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543965
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
CID 168542800
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
2-[(2-ethenylanilino)methylidene]propanedinitrile
CID 168542247
2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile (CID 168544069) is 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Br)cc1C(O)c1ccccc1.
What is the InChIKey of 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
The InChIKey is MHOFCEVIYMFNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O/c18-14-6-7-16(21-11-12(9-19)10-20)15(8-14)17(22)13-4-2-1-3-5-13/h1-8,11,17,21-22H.
What are the key properties of 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile?
2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile has a molecular weight of 354.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).