2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile

C9H12N2O — CID 123475271

IUPAC2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
SMILESCC(=O)C(C#N)=CC=CN(C)C
InChIInChI=1S/C9H12N2O/c1-8(12)9(7-10)5-4-6-11(2)3/h4-6H,1-3H3
InChIKeyHJOSNACCJDNRJX-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.10
Rot. Bonds3

About 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile

2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile (PubChem CID 123475271) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
PubChem CID123475271
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
SMILESCC(=O)C(C#N)=CC=CN(C)C
InChIInChI=1S/C9H12N2O/c1-8(12)9(7-10)5-4-6-11(2)3/h4-6H,1-3H3
InChIKeyHJOSNACCJDNRJX-UHFFFAOYSA-N
XLogP1.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
CID 75487701
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate
CID 76836197
(2E,4E)-5-(dimethylamino)-2-(trifluoromethyl)penta-2,4-dienenitrile
CID 162754087
2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid
CID 175229067
2-cyano-5-methoxy-N,N-dimethylpenta-2,4-dienamide
CID 54524751
(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
CID 89387177
(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
CID 88530848
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
(2E,4E)-5-(dimethylamino)-2-prop-1-en-2-ylpenta-2,4-dienamide
CID 163742888

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile?
The IUPAC name of 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile (CID 123475271) is 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile.
What is the SMILES notation for 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile?
The canonical SMILES for 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile is CC(=O)C(C#N)=CC=CN(C)C.
What is the InChIKey of 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile?
The InChIKey is HJOSNACCJDNRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-8(12)9(7-10)5-4-6-11(2)3/h4-6H,1-3H3.
What are the key properties of 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile?
2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile has a molecular weight of 164.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile is sourced from PubChem (CID 123475271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).