2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile

C12H10ClN3 — CID 168541587

IUPAC2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
SMILESCc1cc(Cl)c(NC=C(C#N)C#N)cc1C
InChIInChI=1S/C12H10ClN3/c1-8-3-11(13)12(4-9(8)2)16-7-10(5-14)6-15/h3-4,7,16H,1-2H3
InChIKeyMPXMEVWQAFUWMA-UHFFFAOYSA-N
MW231.69 g/mol
LogP3.30
Rot. Bonds2

About 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile

2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile (PubChem CID 168541587) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
PubChem CID168541587
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
SMILESCc1cc(Cl)c(NC=C(C#N)C#N)cc1C
InChIInChI=1S/C12H10ClN3/c1-8-3-11(13)12(4-9(8)2)16-7-10(5-14)6-15/h3-4,7,16H,1-2H3
InChIKeyMPXMEVWQAFUWMA-UHFFFAOYSA-N
XLogP3.30
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
CID 168541856
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
CID 168545114
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541377
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
CID 168543453
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
CID 168543028
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile (CID 168541587) is 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile is Cc1cc(Cl)c(NC=C(C#N)C#N)cc1C.
What is the InChIKey of 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile?
The InChIKey is MPXMEVWQAFUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-8-3-11(13)12(4-9(8)2)16-7-10(5-14)6-15/h3-4,7,16H,1-2H3.
What are the key properties of 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile?
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile has a molecular weight of 231.69 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).