1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone

C12H13NO2 — CID 139472653

IUPAC1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone
SMILESC=C(N)c1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C12H13NO2/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1,13H2,2-3H3
InChIKeyAUNUOOGZGWRPGJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.02
Rot. Bonds3

About 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone

1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone (PubChem CID 139472653) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone
PubChem CID139472653
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone
SMILESC=C(N)c1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C12H13NO2/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1,13H2,2-3H3
InChIKeyAUNUOOGZGWRPGJ-UHFFFAOYSA-N
XLogP2.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone?
The IUPAC name of 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone (CID 139472653) is 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone?
The canonical SMILES for 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone is C=C(N)c1cc(C(C)=O)cc(C(C)=O)c1.
What is the InChIKey of 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone?
The InChIKey is AUNUOOGZGWRPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1,13H2,2-3H3.
What are the key properties of 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone?
1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone has a molecular weight of 203.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-5-(1-aminoethenyl)phenyl]ethanone is sourced from PubChem (CID 139472653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).