1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one

C13H15N3O — CID 117330738

IUPAC1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2cccc(/C=C/CN)c2)c1=O
InChIInChI=1S/C13H15N3O/c1-15-8-9-16(13(15)17)12-6-2-4-11(10-12)5-3-7-14/h2-6,8-10H,7,14H2,1H3/b5-3+
InChIKeyLJTQLIQEBOIHTM-HWKANZROSA-N
MW229.28 g/mol
LogP1.15
Rot. Bonds3

About 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one

1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one (PubChem CID 117330738) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one
PubChem CID117330738
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2cccc(/C=C/CN)c2)c1=O
InChIInChI=1S/C13H15N3O/c1-15-8-9-16(13(15)17)12-6-2-4-11(10-12)5-3-7-14/h2-6,8-10H,7,14H2,1H3/b5-3+
InChIKeyLJTQLIQEBOIHTM-HWKANZROSA-N
XLogP1.15
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one (CID 117330738) is 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2cccc(/C=C/CN)c2)c1=O.
What is the InChIKey of 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is LJTQLIQEBOIHTM-HWKANZROSA-N. The full InChI is InChI=1S/C13H15N3O/c1-15-8-9-16(13(15)17)12-6-2-4-11(10-12)5-3-7-14/h2-6,8-10H,7,14H2,1H3/b5-3+.
What are the key properties of 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one?
1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 229.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-aminoprop-1-enyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 117330738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).