2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile

C9H11N3 — CID 12528280

IUPAC2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile
SMILESCC(/C=C/N(C)C)=C(C#N)C#N
InChIInChI=1S/C9H11N3/c1-8(4-5-12(2)3)9(6-10)7-11/h4-5H,1-3H3/b5-4+
InChIKeyPOCPWDMXGMNJJB-SNAWJCMRSA-N
MW161.21 g/mol
LogP1.43
Rot. Bonds2

About 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile

2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile (PubChem CID 12528280) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile
PubChem CID12528280
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile
SMILESCC(/C=C/N(C)C)=C(C#N)C#N
InChIInChI=1S/C9H11N3/c1-8(4-5-12(2)3)9(6-10)7-11/h4-5H,1-3H3/b5-4+
InChIKeyPOCPWDMXGMNJJB-SNAWJCMRSA-N
XLogP1.43
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-Propylpyridin-4-ylidene)ethylidene]propanedinitrile
CID 854221
2-[2-(1-Prop-2-enylpyridin-4-ylidene)ethylidene]propanedinitrile
CID 4343310
N,N'-dimethyl-4,4'-bipyridine
CID 12391261
2-(1-Methyl-4-pyridinylidene)acetonitrile
CID 20307987
2-[(E)-3-(diethylamino)prop-2-enylidene]propanedinitrile
CID 5991803
[(2E,4E)-5-(dimethylamino)penta-2,4-dien-1-ylidene]propanedinitrile
CID 5374324
[(2E)-3-(dimethylamino)prop-2-en-1-ylidene]propanedinitrile
CID 12528286
[7-(Dimethylamino)hepta-2,4,6-trien-1-ylidene]propanedinitrile
CID 71363374
2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile
CID 134987891
2-(1-Methyl-4-pyridinylidene)propanenitrile
CID 15920787
Propanedinitrile, [(2E,4E)-5-(dimethylamino)-2,4-pentadienylidene]-
CID 599184
2-(1,3-Bisdimethylamino-allylidene)malononitrile
CID 2763643

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile (CID 12528280) is 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile is CC(/C=C/N(C)C)=C(C#N)C#N.
What is the InChIKey of 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
The InChIKey is POCPWDMXGMNJJB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H11N3/c1-8(4-5-12(2)3)9(6-10)7-11/h4-5H,1-3H3/b5-4+.
What are the key properties of 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile has a molecular weight of 161.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile is sourced from PubChem (CID 12528280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).