4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile

C14H14N2O2 — CID 57095726

IUPAC4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile
SMILESCC(=O)C(=CN(C)C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-10(17)13(9-16(2)3)14(18)12-6-4-11(8-15)5-7-12/h4-7,9H,1-3H3
InChIKeyWPWUMBIQGHUVEQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.78
Rot. Bonds4

About 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile

4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile (PubChem CID 57095726) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile
PubChem CID57095726
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile
SMILESCC(=O)C(=CN(C)C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-10(17)13(9-16(2)3)14(18)12-6-4-11(8-15)5-7-12/h4-7,9H,1-3H3
InChIKeyWPWUMBIQGHUVEQ-UHFFFAOYSA-N
XLogP1.78
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-cyanophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]benzonitrile;1,1-dimethoxy-N,N-dimethylmethanamine
CID 70104966
1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
CID 67435184
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
4-cyano-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63960210
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
4-cyanobenzoyl bromide
CID 22321969
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-[2-(ethylideneamino)acetyl]benzonitrile
CID 59983068
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile?
The IUPAC name of 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile (CID 57095726) is 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile.
What is the SMILES notation for 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile?
The canonical SMILES for 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile is CC(=O)C(=CN(C)C)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile?
The InChIKey is WPWUMBIQGHUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10(17)13(9-16(2)3)14(18)12-6-4-11(8-15)5-7-12/h4-7,9H,1-3H3.
What are the key properties of 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile?
4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile is sourced from PubChem (CID 57095726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).