2-[(4-chloroanilino)methylidene]propanedinitrile

C10H6ClN3 — CID 12749070

IUPAC2-[(4-chloroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Cl)cc1
InChIInChI=1S/C10H6ClN3/c11-9-1-3-10(4-2-9)14-7-8(5-12)6-13/h1-4,7,14H
InChIKeyDGKYZPCAMBEDET-UHFFFAOYSA-N
MW203.63 g/mol
LogP2.68
Rot. Bonds2

About 2-[(4-chloroanilino)methylidene]propanedinitrile

2-[(4-chloroanilino)methylidene]propanedinitrile (PubChem CID 12749070) has the molecular formula C10H6ClN3 and a molecular weight of 203.63 g/mol. Its IUPAC name is 2-[(4-chloroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chloroanilino)methylidene]propanedinitrile
PubChem CID12749070
Molecular FormulaC10H6ClN3
Molecular Weight203.63 g/mol
Exact Mass203.03
IUPAC Name2-[(4-chloroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Cl)cc1
InChIInChI=1S/C10H6ClN3/c11-9-1-3-10(4-2-9)14-7-8(5-12)6-13/h1-4,7,14H
InChIKeyDGKYZPCAMBEDET-UHFFFAOYSA-N
XLogP2.68
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-chloroanilino)methylidene]propanedinitrile (CID 12749070) is 2-[(4-chloroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-chloroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-chloroanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chloroanilino)methylidene]propanedinitrile?
The InChIKey is DGKYZPCAMBEDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3/c11-9-1-3-10(4-2-9)14-7-8(5-12)6-13/h1-4,7,14H.
What are the key properties of 2-[(4-chloroanilino)methylidene]propanedinitrile?
2-[(4-chloroanilino)methylidene]propanedinitrile has a molecular weight of 203.63 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 12749070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).