2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile

C12H10BrN3O — CID 168542186

IUPAC2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile
SMILESCCOc1cccc(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C12H10BrN3O/c1-2-17-11-5-3-4-10(13)12(11)16-8-9(6-14)7-15/h3-5,8,16H,2H2,1H3
InChIKeySHWXYWUDXGAVHR-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.19
Rot. Bonds4

About 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile

2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile (PubChem CID 168542186) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile
PubChem CID168542186
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile
SMILESCCOc1cccc(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C12H10BrN3O/c1-2-17-11-5-3-4-10(13)12(11)16-8-9(6-14)7-15/h3-5,8,16H,2H2,1H3
InChIKeySHWXYWUDXGAVHR-UHFFFAOYSA-N
XLogP3.19
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
CID 168545462
2-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile
CID 168544466
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
1-(2-bromo-6-ethoxyphenyl)-N-methylmethanamine
CID 83899796
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 107596896
2-bromo-6-ethoxybenzenethiol
CID 91874370
2-bromo-N-[(2-ethoxyphenyl)methyl]-6-fluoroaniline
CID 107598496
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2,6-diethoxybenzonitrile
CID 3018118

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile (CID 168542186) is 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile is CCOc1cccc(Br)c1NC=C(C#N)C#N.
What is the InChIKey of 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile?
The InChIKey is SHWXYWUDXGAVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-2-17-11-5-3-4-10(13)12(11)16-8-9(6-14)7-15/h3-5,8,16H,2H2,1H3.
What are the key properties of 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile?
2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile has a molecular weight of 292.14 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168542186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).