2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile

C14H9ClN4 — CID 74088201

IUPAC2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile
SMILESN#CC(=C=N)C=C1CCCC(C=C(C#N)C#N)=C1Cl
InChIInChI=1S/C14H9ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5,16H,1-3H2
InChIKeyQXOSZLIWELBDJX-UHFFFAOYSA-N
MW268.71 g/mol
LogP3.26
Rot. Bonds2

About 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile

2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile (PubChem CID 74088201) has the molecular formula C14H9ClN4 and a molecular weight of 268.71 g/mol. Its IUPAC name is 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile
PubChem CID74088201
Molecular FormulaC14H9ClN4
Molecular Weight268.71 g/mol
Exact Mass268.05
IUPAC Name2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile
SMILESN#CC(=C=N)C=C1CCCC(C=C(C#N)C#N)=C1Cl
InChIInChI=1S/C14H9ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5,16H,1-3H2
InChIKeyQXOSZLIWELBDJX-UHFFFAOYSA-N
XLogP3.26
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile (CID 74088201) is 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile is N#CC(=C=N)C=C1CCCC(C=C(C#N)C#N)=C1Cl.
What is the InChIKey of 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile?
The InChIKey is QXOSZLIWELBDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4/c15-14-12(4-10(6-16)7-17)2-1-3-13(14)5-11(8-18)9-19/h4-5,16H,1-3H2.
What are the key properties of 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile?
2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile has a molecular weight of 268.71 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-3-(2-cyano-3-iminoprop-2-enylidene)cyclohexen-1-yl]methylidene]propanedinitrile is sourced from PubChem (CID 74088201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).