4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid

C12H15NO6 — CID 139745061

IUPAC4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
SMILESCCOC(=O)Oc1c(C(=O)O)ccc(N)c1OCC
InChIInChI=1S/C12H15NO6/c1-3-17-10-8(13)6-5-7(11(14)15)9(10)19-12(16)18-4-2/h5-6H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyCUCUQNOKEPEMCP-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.90
Rot. Bonds5

About 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid

4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid (PubChem CID 139745061) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
PubChem CID139745061
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
SMILESCCOC(=O)Oc1c(C(=O)O)ccc(N)c1OCC
InChIInChI=1S/C12H15NO6/c1-3-17-10-8(13)6-5-7(11(14)15)9(10)19-12(16)18-4-2/h5-6H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyCUCUQNOKEPEMCP-UHFFFAOYSA-N
XLogP1.90
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
CID 150789872
4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
CID 139745157
3,5-diamino-2-ethoxybenzoic acid
CID 69167951
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
CID 174459938
2-amino-4-(4-ethoxyanilino)benzoic acid
CID 104500077
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
3-amino-2-pentoxybenzoic acid
CID 112579762
2-(5-tert-butyl-2-ethoxycarbonyloxy-3-methylphenyl)-4-chlorobenzoic acid
CID 141390385
2-acetyl-4-amino-3-ethoxybenzonitrile
CID 170995783

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid?
The IUPAC name of 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid (CID 139745061) is 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid?
The canonical SMILES for 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid is CCOC(=O)Oc1c(C(=O)O)ccc(N)c1OCC.
What is the InChIKey of 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid?
The InChIKey is CUCUQNOKEPEMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-3-17-10-8(13)6-5-7(11(14)15)9(10)19-12(16)18-4-2/h5-6H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid?
4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid is sourced from PubChem (CID 139745061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).