3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile

C12H13N3O — CID 62490477

IUPAC3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C12H13N3O/c1-14-5-6-15(12(14)16)9-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,9H2,1H3
InChIKeyAAKBOFBXQYVUTN-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.43
Rot. Bonds2

About 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile

3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile (PubChem CID 62490477) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
PubChem CID62490477
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C12H13N3O/c1-14-5-6-15(12(14)16)9-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,9H2,1H3
InChIKeyAAKBOFBXQYVUTN-UHFFFAOYSA-N
XLogP1.43
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
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3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
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3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
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N-(3-cyanophenyl)-3-(3-methyl-2-oxoimidazolidin-1-yl)propanamide
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3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
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3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
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3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
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3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile (CID 62490477) is 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile is CN1CCN(Cc2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile?
The InChIKey is AAKBOFBXQYVUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-14-5-6-15(12(14)16)9-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,9H2,1H3.
What are the key properties of 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile?
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62490477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).