methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate

C11H11NO4 — CID 169482783

IUPACmethyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CC(N)=O)c(O)c1
InChIInChI=1S/C11H11NO4/c1-16-11(15)8-3-2-7(9(13)6-8)4-5-10(12)14/h2-6,13H,1H3,(H2,12,14)
InChIKeyJMPFOHYDGWTGRU-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.68
Rot. Bonds3

About methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate

methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate (PubChem CID 169482783) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
PubChem CID169482783
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CC(N)=O)c(O)c1
InChIInChI=1S/C11H11NO4/c1-16-11(15)8-3-2-7(9(13)6-8)4-5-10(12)14/h2-6,13H,1H3,(H2,12,14)
InChIKeyJMPFOHYDGWTGRU-UHFFFAOYSA-N
XLogP0.68
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
(E)-3-(4-amino-2-hydroxyphenyl)prop-2-enamide
CID 21184788
methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-[2-(3-bromo-6-methoxy-2-pyridinyl)ethenyl]-3-hydroxybenzoate
CID 140840744
methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate
CID 147050972
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 4-chloro-3-hydroxybenzoate
CID 11819787

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate (CID 169482783) is methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate is COC(=O)c1ccc(C=CC(N)=O)c(O)c1.
What is the InChIKey of methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate?
The InChIKey is JMPFOHYDGWTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-11(15)8-3-2-7(9(13)6-8)4-5-10(12)14/h2-6,13H,1H3,(H2,12,14).
What are the key properties of methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate?
methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate has a molecular weight of 221.21 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-3-oxoprop-1-enyl)-3-hydroxybenzoate is sourced from PubChem (CID 169482783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).