5-amino-2-propoxycarbonyloxybenzoic acid

C11H13NO5 — CID 139745149

IUPAC5-amino-2-propoxycarbonyloxybenzoic acid
SMILESCCCOC(=O)Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-5-16-11(15)17-9-4-3-7(12)6-8(9)10(13)14/h3-4,6H,2,5,12H2,1H3,(H,13,14)
InChIKeyVWZGVFIWMZDYBC-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.89
Rot. Bonds4

About 5-amino-2-propoxycarbonyloxybenzoic acid

5-amino-2-propoxycarbonyloxybenzoic acid (PubChem CID 139745149) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-amino-2-propoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-propoxycarbonyloxybenzoic acid
PubChem CID139745149
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name5-amino-2-propoxycarbonyloxybenzoic acid
SMILESCCCOC(=O)Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-5-16-11(15)17-9-4-3-7(12)6-8(9)10(13)14/h3-4,6H,2,5,12H2,1H3,(H,13,14)
InChIKeyVWZGVFIWMZDYBC-UHFFFAOYSA-N
XLogP1.89
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 13140652
5-amino-2-(4-propoxyphenoxy)benzoic acid
CID 60987362
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
5-amino-2-prop-2-enoyloxybenzoic acid
CID 69379168
benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
CID 150789872
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
(4-amino-2-ethoxyphenyl) dodecyl carbonate
CID 139745189
5-amino-2-(3-ethoxyphenoxy)benzoic acid
CID 62338276
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
5-amino-2-[4-(2-methoxyethyldisulfanyl)butanoyloxy]benzoic acid
CID 58607936

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-propoxycarbonyloxybenzoic acid?
The IUPAC name of 5-amino-2-propoxycarbonyloxybenzoic acid (CID 139745149) is 5-amino-2-propoxycarbonyloxybenzoic acid.
What is the SMILES notation for 5-amino-2-propoxycarbonyloxybenzoic acid?
The canonical SMILES for 5-amino-2-propoxycarbonyloxybenzoic acid is CCCOC(=O)Oc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-propoxycarbonyloxybenzoic acid?
The InChIKey is VWZGVFIWMZDYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-5-16-11(15)17-9-4-3-7(12)6-8(9)10(13)14/h3-4,6H,2,5,12H2,1H3,(H,13,14).
What are the key properties of 5-amino-2-propoxycarbonyloxybenzoic acid?
5-amino-2-propoxycarbonyloxybenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-propoxycarbonyloxybenzoic acid is sourced from PubChem (CID 139745149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).