2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile

C12H6Cl2N4 — CID 100969782

IUPAC2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile
SMILESN#CC(C#N)C1C=C(Cl)C(C(C#N)C#N)C=C1Cl
InChIInChI=1S/C12H6Cl2N4/c13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-2,7-10H
InChIKeyHPPNWTCGKCLABT-UHFFFAOYSA-N
MW277.11 g/mol
LogP2.80
Rot. Bonds2

About 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile

2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile (PubChem CID 100969782) has the molecular formula C12H6Cl2N4 and a molecular weight of 277.11 g/mol. Its IUPAC name is 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile
PubChem CID100969782
Molecular FormulaC12H6Cl2N4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile
SMILESN#CC(C#N)C1C=C(Cl)C(C(C#N)C#N)C=C1Cl
InChIInChI=1S/C12H6Cl2N4/c13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-2,7-10H
InChIKeyHPPNWTCGKCLABT-UHFFFAOYSA-N
XLogP2.80
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile?
The IUPAC name of 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile (CID 100969782) is 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile.
What is the SMILES notation for 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile?
The canonical SMILES for 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile is N#CC(C#N)C1C=C(Cl)C(C(C#N)C#N)C=C1Cl.
What is the InChIKey of 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile?
The InChIKey is HPPNWTCGKCLABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4/c13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-2,7-10H.
What are the key properties of 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile?
2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile has a molecular weight of 277.11 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile is sourced from PubChem (CID 100969782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).