3-amino-2-(1-carboxyethoxy)benzoic acid

C10H11NO5 — CID 107077529

IUPAC3-amino-2-(1-carboxyethoxy)benzoic acid
SMILESCC(Oc1c(N)cccc1C(=O)O)C(=O)O
InChIInChI=1S/C10H11NO5/c1-5(9(12)13)16-8-6(10(14)15)3-2-4-7(8)11/h2-5H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyXJKHWDFUPPARBN-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.82
Rot. Bonds4

About 3-amino-2-(1-carboxyethoxy)benzoic acid

3-amino-2-(1-carboxyethoxy)benzoic acid (PubChem CID 107077529) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-amino-2-(1-carboxyethoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(1-carboxyethoxy)benzoic acid
PubChem CID107077529
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-amino-2-(1-carboxyethoxy)benzoic acid
SMILESCC(Oc1c(N)cccc1C(=O)O)C(=O)O
InChIInChI=1S/C10H11NO5/c1-5(9(12)13)16-8-6(10(14)15)3-2-4-7(8)11/h2-5H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyXJKHWDFUPPARBN-UHFFFAOYSA-N
XLogP0.82
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
CID 112579635
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid
CID 107077232
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxybenzamide
CID 107873513
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-N-methyl-2-propan-2-yloxybenzamide
CID 154814948
3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid
CID 117095958
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
3-amino-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 107077483

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-carboxyethoxy)benzoic acid?
The IUPAC name of 3-amino-2-(1-carboxyethoxy)benzoic acid (CID 107077529) is 3-amino-2-(1-carboxyethoxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(1-carboxyethoxy)benzoic acid?
The canonical SMILES for 3-amino-2-(1-carboxyethoxy)benzoic acid is CC(Oc1c(N)cccc1C(=O)O)C(=O)O.
What is the InChIKey of 3-amino-2-(1-carboxyethoxy)benzoic acid?
The InChIKey is XJKHWDFUPPARBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-6(10(14)15)3-2-4-7(8)11/h2-5H,11H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-amino-2-(1-carboxyethoxy)benzoic acid?
3-amino-2-(1-carboxyethoxy)benzoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-carboxyethoxy)benzoic acid is sourced from PubChem (CID 107077529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).