3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile

C14H12ClN5 — CID 13497281

IUPAC3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile
SMILESCCN(CC)C(Cl)=C(C=C(C#N)C#N)C=C(C#N)C#N
InChIInChI=1S/C14H12ClN5/c1-3-20(4-2)14(15)13(5-11(7-16)8-17)6-12(9-18)10-19/h5-6H,3-4H2,1-2H3
InChIKeyVKOMKVXLHXNUHZ-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.73
Rot. Bonds5

About 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile

3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile (PubChem CID 13497281) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile.

Molecular Properties

Compound Name3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile
PubChem CID13497281
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile
SMILESCCN(CC)C(Cl)=C(C=C(C#N)C#N)C=C(C#N)C#N
InChIInChI=1S/C14H12ClN5/c1-3-20(4-2)14(15)13(5-11(7-16)8-17)6-12(9-18)10-19/h5-6H,3-4H2,1-2H3
InChIKeyVKOMKVXLHXNUHZ-UHFFFAOYSA-N
XLogP2.73
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
CID 134893777
2,2-dicyanoethenyl N,N-diethylcarbamodithioate
CID 13236873
3-(2,2-dicyanoethenylamino)-N,N-diethylbenzamide
CID 17194664
2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
CID 54099191
3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium
CID 163335714
diethylcyanamide
CID 12050
2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 141246400
N-(cyanomethyl)-N-ethylacetamide
CID 14023628
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168543867
2-chloro-1-N,1-N,1-N',1-N'-tetraethyl-2-silylethene-1,1-diamine
CID 173059122
(Z)-3-diethoxyphosphoryl-2-(diethylamino)prop-2-enenitrile
CID 23419742
1-N,1-N,1-N',1-N',2-N,2-N,2-N',2-N'-octaethylethene-1,1,2,2-tetramine
CID 101365533

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile?
The IUPAC name of 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile (CID 13497281) is 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile.
What is the SMILES notation for 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile?
The canonical SMILES for 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile is CCN(CC)C(Cl)=C(C=C(C#N)C#N)C=C(C#N)C#N.
What is the InChIKey of 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile?
The InChIKey is VKOMKVXLHXNUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-3-20(4-2)14(15)13(5-11(7-16)8-17)6-12(9-18)10-19/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile?
3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile has a molecular weight of 285.74 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile is sourced from PubChem (CID 13497281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).