2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile

C13H7ClN4 — CID 168544670

IUPAC2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C13H7ClN4/c14-13-4-11-3-12(2-1-10(11)8-18-13)17-7-9(5-15)6-16/h1-4,7-8,17H
InChIKeyWKMDXOZMXAEIAQ-UHFFFAOYSA-N
MW254.68 g/mol
LogP3.23
Rot. Bonds2

About 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile

2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile (PubChem CID 168544670) has the molecular formula C13H7ClN4 and a molecular weight of 254.68 g/mol. Its IUPAC name is 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
PubChem CID168544670
Molecular FormulaC13H7ClN4
Molecular Weight254.68 g/mol
Exact Mass254.04
IUPAC Name2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C13H7ClN4/c14-13-4-11-3-12(2-1-10(11)8-18-13)17-7-9(5-15)6-16/h1-4,7-8,17H
InChIKeyWKMDXOZMXAEIAQ-UHFFFAOYSA-N
XLogP3.23
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979432
3-chloro-N-methylisoquinolin-6-amine
CID 121228890
(3-chloroisoquinolin-6-yl)thiourea
CID 169359252
2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
CID 168543678
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168544055
3-chloro-N-methylisoquinolin-7-amine
CID 121228891
2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168543664
2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542544
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile
CID 168542063

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile (CID 168544670) is 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2cnc(Cl)cc2c1.
What is the InChIKey of 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile?
The InChIKey is WKMDXOZMXAEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4/c14-13-4-11-3-12(2-1-10(11)8-18-13)17-7-9(5-15)6-16/h1-4,7-8,17H.
What are the key properties of 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile?
2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile has a molecular weight of 254.68 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).