2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid

C11H11NO4 — CID 169482271

IUPAC2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESNC(=O)C=Cc1ccccc1OCC(=O)O
InChIInChI=1S/C11H11NO4/c12-10(13)6-5-8-3-1-2-4-9(8)16-7-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15)
InChIKeyMOESHRGKGZLZTG-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.65
Rot. Bonds5

About 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid

2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid (PubChem CID 169482271) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid
PubChem CID169482271
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESNC(=O)C=Cc1ccccc1OCC(=O)O
InChIInChI=1S/C11H11NO4/c12-10(13)6-5-8-3-1-2-4-9(8)16-7-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15)
InChIKeyMOESHRGKGZLZTG-UHFFFAOYSA-N
XLogP0.65
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
2-[2-[(E)-but-1-enyl]phenoxy]acetic acid
CID 5354871
(E)-3-(2-phenoxyphenyl)prop-2-enamide
CID 1490836
2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid
CID 170499701
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 155639527
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid (CID 169482271) is 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid is NC(=O)C=Cc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid?
The InChIKey is MOESHRGKGZLZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c12-10(13)6-5-8-3-1-2-4-9(8)16-7-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15).
What are the key properties of 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid?
2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid has a molecular weight of 221.21 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 169482271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).