2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile

C12H10BrN3O — CID 168542800

IUPAC2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
SMILESCOCc1ccc(Br)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H10BrN3O/c1-17-8-10-2-3-11(13)4-12(10)16-7-9(5-14)6-15/h2-4,7,16H,8H2,1H3
InChIKeyIOCXNTDWJUELKZ-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.94
Rot. Bonds4

About 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile

2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile (PubChem CID 168542800) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
PubChem CID168542800
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
SMILESCOCc1ccc(Br)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H10BrN3O/c1-17-8-10-2-3-11(13)4-12(10)16-7-9(5-14)6-15/h2-4,7,16H,8H2,1H3
InChIKeyIOCXNTDWJUELKZ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-bromo-2-(methoxymethyl)anilino]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-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
CID 168543825
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
2-[[4-bromo-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544069
2-[5-bromo-2-(methoxymethyl)phenyl]ethanol
CID 117364057
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
CID 168545186
2-(2,4-dibromoanilino)acetonitrile
CID 61473879
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile (CID 168542800) is 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile is COCc1ccc(Br)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile?
The InChIKey is IOCXNTDWJUELKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-17-8-10-2-3-11(13)4-12(10)16-7-9(5-14)6-15/h2-4,7,16H,8H2,1H3.
What are the key properties of 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile?
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile has a molecular weight of 292.14 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).