3-amino-2-ethoxycarbonylbenzoic acid

C10H11NO4 — CID 91873809

IUPAC3-amino-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C10H11NO4/c1-2-15-10(14)8-6(9(12)13)4-3-5-7(8)11/h3-5H,2,11H2,1H3,(H,12,13)
InChIKeyMOKOKJFMEQGKAA-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.14
Rot. Bonds3

About 3-amino-2-ethoxycarbonylbenzoic acid

3-amino-2-ethoxycarbonylbenzoic acid (PubChem CID 91873809) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-amino-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-ethoxycarbonylbenzoic acid
PubChem CID91873809
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-amino-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C10H11NO4/c1-2-15-10(14)8-6(9(12)13)4-3-5-7(8)11/h3-5H,2,11H2,1H3,(H,12,13)
InChIKeyMOKOKJFMEQGKAA-UHFFFAOYSA-N
XLogP1.14
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-6-hydroxybenzoate
CID 70700315
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
CID 174459938
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 2-amino-6-cyanobenzoate
CID 91873808
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-amino-2-ethoxycarbonylbenzoic acid (CID 91873809) is 3-amino-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-amino-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-amino-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-ethoxycarbonylbenzoic acid?
The InChIKey is MOKOKJFMEQGKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-15-10(14)8-6(9(12)13)4-3-5-7(8)11/h3-5H,2,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-2-ethoxycarbonylbenzoic acid?
3-amino-2-ethoxycarbonylbenzoic acid has a molecular weight of 209.20 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 91873809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).