methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate

C12H13NO3 — CID 169482244

IUPACmethyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C=CC(N)=O
InChIInChI=1S/C12H13NO3/c1-16-12(15)8-10-5-3-2-4-9(10)6-7-11(13)14/h2-7H,8H2,1H3,(H2,13,14)
InChIKeyMCICAGZTBQUZHI-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.90
Rot. Bonds4

About methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate

methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate (PubChem CID 169482244) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate
PubChem CID169482244
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C=CC(N)=O
InChIInChI=1S/C12H13NO3/c1-16-12(15)8-10-5-3-2-4-9(10)6-7-11(13)14/h2-7H,8H2,1H3,(H2,13,14)
InChIKeyMCICAGZTBQUZHI-UHFFFAOYSA-N
XLogP0.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
(E)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]phenyl]prop-2-enamide
CID 67388356
methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 170877439
methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
CID 115462370
sodium 2-(2-methoxy-2-oxoethyl)phenolate
CID 162306929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate (CID 169482244) is methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate is COC(=O)Cc1ccccc1C=CC(N)=O.
What is the InChIKey of methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate?
The InChIKey is MCICAGZTBQUZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)8-10-5-3-2-4-9(10)6-7-11(13)14/h2-7H,8H2,1H3,(H2,13,14).
What are the key properties of methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate?
methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate has a molecular weight of 219.24 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate is sourced from PubChem (CID 169482244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).