4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile

C14H11N3O2 — CID 107972603

IUPAC4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile
SMILESCn1cnc(C(=O)CC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C14H11N3O2/c1-17-8-12(16-9-17)14(19)6-13(18)11-4-2-10(7-15)3-5-11/h2-5,8-9H,6H2,1H3
InChIKeyWYASUIGSAHNULI-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.75
Rot. Bonds4

About 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile

4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile (PubChem CID 107972603) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile
PubChem CID107972603
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile
SMILESCn1cnc(C(=O)CC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C14H11N3O2/c1-17-8-12(16-9-17)14(19)6-13(18)11-4-2-10(7-15)3-5-11/h2-5,8-9H,6H2,1H3
InChIKeyWYASUIGSAHNULI-UHFFFAOYSA-N
XLogP1.75
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 107972641
1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione
CID 107972623
1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 107972662
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
1-(2,5-dimethyl-1,3-thiazol-4-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 114022683
N-[4-(cyanomethoxy)phenyl]-1-methylimidazole-4-carboxamide
CID 103858045
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 63172354
(3,4-dimethylphenyl)-(1-methylimidazol-4-yl)methanone
CID 107976703
4-[2-(1-methylpyrrol-3-yl)-2-oxoethoxy]benzonitrile
CID 31411184
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-triethylsilylcarbonylbenzonitrile
CID 11413901
4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 62025794

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile?
The IUPAC name of 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile (CID 107972603) is 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile.
What is the SMILES notation for 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile?
The canonical SMILES for 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile is Cn1cnc(C(=O)CC(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile?
The InChIKey is WYASUIGSAHNULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-17-8-12(16-9-17)14(19)6-13(18)11-4-2-10(7-15)3-5-11/h2-5,8-9H,6H2,1H3.
What are the key properties of 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile?
4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile has a molecular weight of 253.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylimidazol-4-yl)-3-oxopropanoyl]benzonitrile is sourced from PubChem (CID 107972603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).