2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile

C16H3Cl3N4 — CID 15472497

IUPAC2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(Cl)cc2c(=C(C#N)C#N)c(Cl)c(Cl)c-2c1
InChIInChI=1S/C16H3Cl3N4/c17-11-1-8(9(4-20)5-21)2-13-12(3-11)14(10(6-22)7-23)16(19)15(13)18/h1-3H
InChIKeyJDGHFCQDAFDHEE-UHFFFAOYSA-N
MW357.59 g/mol
LogP3.15
Rot. Bonds

About 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile

2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile (PubChem CID 15472497) has the molecular formula C16H3Cl3N4 and a molecular weight of 357.59 g/mol. Its IUPAC name is 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile
PubChem CID15472497
Molecular FormulaC16H3Cl3N4
Molecular Weight357.59 g/mol
Exact Mass355.94
IUPAC Name2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(Cl)cc2c(=C(C#N)C#N)c(Cl)c(Cl)c-2c1
InChIInChI=1S/C16H3Cl3N4/c17-11-1-8(9(4-20)5-21)2-13-12(3-11)14(10(6-22)7-23)16(19)15(13)18/h1-3H
InChIKeyJDGHFCQDAFDHEE-UHFFFAOYSA-N
XLogP3.15
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,5-trichlorobenzonitrile
CID 19800061
3-chloro-2-(2,3,5-trichlorophenyl)benzonitrile
CID 134630536
2-[(5Z)-4-chloro-5-[3-chloro-5-(dicyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
CID 177430759
2-amino-5-chloro-3-cyanobenzoic acid
CID 72545064
2-[1-[(3,5-dichlorophenyl)methyl]imidazolidin-2-ylidene]propanedinitrile
CID 154372537
2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile
CID 54310950
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 76766325
2,3-bis[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]butanedinitrile
CID 100976409
2-amino-3-(2,3,5-trichlorophenyl)pyridine-4-carbonitrile
CID 119005725
5-chloro-2-cyano-3-ethylbenzoic acid
CID 130863050
2,5-dichloro-3-phenylbenzoic acid
CID 70699464
5-acetyl-2,3-dichlorobenzonitrile
CID 171007860

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile?
The IUPAC name of 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile (CID 15472497) is 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile is N#CC(C#N)=c1cc(Cl)cc2c(=C(C#N)C#N)c(Cl)c(Cl)c-2c1.
What is the InChIKey of 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile?
The InChIKey is JDGHFCQDAFDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H3Cl3N4/c17-11-1-8(9(4-20)5-21)2-13-12(3-11)14(10(6-22)7-23)16(19)15(13)18/h1-3H.
What are the key properties of 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile?
2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile has a molecular weight of 357.59 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,7-trichloro-1-(dicyanomethylidene)azulen-5-ylidene]propanedinitrile is sourced from PubChem (CID 15472497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).