2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile

C12H10BrN3O — CID 168544166

IUPAC2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
SMILESCOc1cc(C)cc(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C12H10BrN3O/c1-8-3-10(13)12(11(4-8)17-2)16-7-9(5-14)6-15/h3-4,7,16H,1-2H3
InChIKeyIMDOZAYODPGZMZ-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.11
Rot. Bonds3

About 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile

2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile (PubChem CID 168544166) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
PubChem CID168544166
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
SMILESCOc1cc(C)cc(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C12H10BrN3O/c1-8-3-10(13)12(11(4-8)17-2)16-7-9(5-14)6-15/h3-4,7,16H,1-2H3
InChIKeyIMDOZAYODPGZMZ-UHFFFAOYSA-N
XLogP3.11
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.11
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
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168544135
2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile
CID 168542186
2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
CID 168542480
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796
ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
CID 168542330
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168511705

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile (CID 168544166) is 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile is COc1cc(C)cc(Br)c1NC=C(C#N)C#N.
What is the InChIKey of 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile?
The InChIKey is IMDOZAYODPGZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-8-3-10(13)12(11(4-8)17-2)16-7-9(5-14)6-15/h3-4,7,16H,1-2H3.
What are the key properties of 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile?
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile has a molecular weight of 292.14 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168544166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).