2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid

C12H15NO6 — CID 67797532

IUPAC2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid
SMILESCCCNC(=O)OCOc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H15NO6/c1-2-6-13-12(17)19-7-18-9-5-3-4-8(10(9)14)11(15)16/h3-5,14H,2,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyIRPGAEDFCYPVBY-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.56
Rot. Bonds6

About 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid

2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid (PubChem CID 67797532) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid
PubChem CID67797532
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid
SMILESCCCNC(=O)OCOc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H15NO6/c1-2-6-13-12(17)19-7-18-9-5-3-4-8(10(9)14)11(15)16/h3-5,14H,2,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyIRPGAEDFCYPVBY-UHFFFAOYSA-N
XLogP1.56
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2-hydroxybenzoic acid
CID 13026922
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-hydroxy-3-methoxy-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 61149422
2-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239086
2-hydroxy-3-phosphanyloxybenzoic acid
CID 58402798
3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723
2-propoxy-N-propylbenzamide
CID 58831728
2-amino-3-butoxybenzoic acid
CID 61039870
N-[2-(ethylamino)ethyl]-2-hydroxy-3-methoxybenzamide
CID 62656877
(2-ethylphenyl) N-propylcarbamate
CID 127559161

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid?
The IUPAC name of 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid (CID 67797532) is 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid is CCCNC(=O)OCOc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid?
The InChIKey is IRPGAEDFCYPVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-2-6-13-12(17)19-7-18-9-5-3-4-8(10(9)14)11(15)16/h3-5,14H,2,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid?
2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(propylcarbamoyloxymethoxy)benzoic acid is sourced from PubChem (CID 67797532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).