3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid

C11H13NO4 — CID 139751034

IUPAC3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(N)c1OC
InChIInChI=1S/C11H13NO4/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyISBGDBSWIVGZCA-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.38
Rot. Bonds4

About 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid

3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 139751034) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID139751034
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(N)c1OC
InChIInChI=1S/C11H13NO4/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyISBGDBSWIVGZCA-UHFFFAOYSA-N
XLogP1.38
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-2-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 67512943
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 70284395
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-3-(2-fluoro-3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 171009977
3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 70451593
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 2774974
azane;3-(2-ethyl-3,4-dimethoxyphenyl)prop-2-enamide
CID 174556728
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
3-(4-amino-2-fluoro-5-methoxyphenyl)prop-2-enoic acid
CID 169460734

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid (CID 139751034) is 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(N)c1OC.
What is the InChIKey of 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is ISBGDBSWIVGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,12H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid?
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139751034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).