methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate

C11H11NO3 — CID 82040602

IUPACmethyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H2,12,13)/b7-4+
InChIKeyJZXKQYKOCDKNPN-QPJJXVBHSA-N
MW205.21 g/mol
LogP0.97
Rot. Bonds3

About methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate (PubChem CID 82040602) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
PubChem CID82040602
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H2,12,13)/b7-4+
InChIKeyJZXKQYKOCDKNPN-QPJJXVBHSA-N
XLogP0.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.97
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

3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate
CID 169482349
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
acetic acid;3-(4-acetylphenyl)prop-2-enamide
CID 175181173
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
CID 715634
methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate
CID 90455248

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate (CID 82040602) is methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(N)=O)cc1.
What is the InChIKey of methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate?
The InChIKey is JZXKQYKOCDKNPN-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H2,12,13)/b7-4+.
What are the key properties of methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate has a molecular weight of 205.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 82040602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).