2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid

C12H13NO4 — CID 169480669

IUPAC2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCCOC(=O)C=Cc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H13NO4/c1-2-17-10(14)7-6-8-4-3-5-9(11(8)13)12(15)16/h3-7H,2,13H2,1H3,(H,15,16)
InChIKeyCDVWGFCAEVSAOT-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.54
Rot. Bonds4

About 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid

2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid (PubChem CID 169480669) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
PubChem CID169480669
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCCOC(=O)C=Cc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H13NO4/c1-2-17-10(14)7-6-8-4-3-5-9(11(8)13)12(15)16/h3-7H,2,13H2,1H3,(H,15,16)
InChIKeyCDVWGFCAEVSAOT-UHFFFAOYSA-N
XLogP1.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.54
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

ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-[2-(3-methylbenzoyl)phenyl]prop-2-enoate
CID 68696894
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid?
The IUPAC name of 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid (CID 169480669) is 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid.
What is the SMILES notation for 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid?
The canonical SMILES for 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid is CCOC(=O)C=Cc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid?
The InChIKey is CDVWGFCAEVSAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-10(14)7-6-8-4-3-5-9(11(8)13)12(15)16/h3-7H,2,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid?
2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid is sourced from PubChem (CID 169480669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).