4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile

C14H13N3O2 — CID 80581056

IUPAC4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile
SMILESCCn1ccn(CC(=O)c2ccc(C#N)cc2)c1=O
InChIInChI=1S/C14H13N3O2/c1-2-16-7-8-17(14(16)19)10-13(18)12-5-3-11(9-15)4-6-12/h3-8H,2,10H2,1H3
InChIKeyMRBFASSZZADKTO-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.42
Rot. Bonds4

About 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile

4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile (PubChem CID 80581056) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile
PubChem CID80581056
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile
SMILESCCn1ccn(CC(=O)c2ccc(C#N)cc2)c1=O
InChIInChI=1S/C14H13N3O2/c1-2-16-7-8-17(14(16)19)10-13(18)12-5-3-11(9-15)4-6-12/h3-8H,2,10H2,1H3
InChIKeyMRBFASSZZADKTO-UHFFFAOYSA-N
XLogP1.42
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
CID 43797892
4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 62025794
1-[2-(4-bromophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80581332
4-[2-(5-methylindol-1-yl)acetyl]benzonitrile
CID 63554605
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580912
4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 66309089
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-3-propylimidazol-2-one
CID 80579320
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
CID 54885976
4-[2-(4-chloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
CID 166162763
4-(4-propanoylphenoxy)benzonitrile
CID 103604232

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile (CID 80581056) is 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile is CCn1ccn(CC(=O)c2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile?
The InChIKey is MRBFASSZZADKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-16-7-8-17(14(16)19)10-13(18)12-5-3-11(9-15)4-6-12/h3-8H,2,10H2,1H3.
What are the key properties of 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile?
4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 80581056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).