2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile

C12H8BrN3O — CID 168541634

IUPAC2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
SMILESCC(=O)c1ccc(NC=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C12H8BrN3O/c1-8(17)10-2-3-12(11(13)4-10)16-7-9(5-14)6-15/h2-4,7,16H,1H3
InChIKeyXSDQOMYSHGBTEM-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.99
Rot. Bonds3

About 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile

2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile (PubChem CID 168541634) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
PubChem CID168541634
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
SMILESCC(=O)c1ccc(NC=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C12H8BrN3O/c1-8(17)10-2-3-12(11(13)4-10)16-7-9(5-14)6-15/h2-4,7,16H,1H3
InChIKeyXSDQOMYSHGBTEM-UHFFFAOYSA-N
XLogP2.99
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543965
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
4-(2,2-dicyanoethenylamino)-3-methyl-N-propylbenzamide
CID 168542026
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
CID 168541927
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
CID 168541856
2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile
CID 168511884

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile (CID 168541634) is 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile is CC(=O)c1ccc(NC=C(C#N)C#N)c(Br)c1.
What is the InChIKey of 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile?
The InChIKey is XSDQOMYSHGBTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c1-8(17)10-2-3-12(11(13)4-10)16-7-9(5-14)6-15/h2-4,7,16H,1H3.
What are the key properties of 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile?
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile has a molecular weight of 290.12 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).