1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile

C10H15N3O — CID 138042751

IUPAC1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CC(C#N)C1
InChIInChI=1S/C10H15N3O/c1-12(2)5-3-4-10(14)13-7-9(6-11)8-13/h3-4,9H,5,7-8H2,1-2H3/b4-3+
InChIKeyQYIZLEAAMHXZAJ-ONEGZZNKSA-N
MW193.25 g/mol
LogP0.09
Rot. Bonds3

About 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile

1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile (PubChem CID 138042751) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
PubChem CID138042751
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CC(C#N)C1
InChIInChI=1S/C10H15N3O/c1-12(2)5-3-4-10(14)13-7-9(6-11)8-13/h3-4,9H,5,7-8H2,1-2H3/b4-3+
InChIKeyQYIZLEAAMHXZAJ-ONEGZZNKSA-N
XLogP0.09
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
CID 178120021
4-(dimethylamino)-1-[3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]azetidin-1-yl]but-2-en-1-one
CID 175700856
(E)-4-(dimethylamino)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one;ethane
CID 144717640
(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one
CID 176557701
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 90739083
(E)-4-(dimethylamino)-1-(6-iodo-2,6-diazabicyclo[3.2.0]heptan-2-yl)but-2-en-1-one
CID 167185712

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile (CID 138042751) is 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile is CN(C)C/C=C/C(=O)N1CC(C#N)C1.
What is the InChIKey of 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile?
The InChIKey is QYIZLEAAMHXZAJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15N3O/c1-12(2)5-3-4-10(14)13-7-9(6-11)8-13/h3-4,9H,5,7-8H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile?
1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile has a molecular weight of 193.25 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 138042751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).