2,3-dihydroxypropyl 4-aminobenzoate

C10H13NO4 — CID 8692

IUPAC2,3-dihydroxypropyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(O)CO)cc1
InChIInChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2
InChIKeyWHQOKFZWSDOTQP-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.22
Rot. Bonds4

About 2,3-dihydroxypropyl 4-aminobenzoate

2,3-dihydroxypropyl 4-aminobenzoate (PubChem CID 8692) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-aminobenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-aminobenzoate
PubChem CID8692
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2,3-dihydroxypropyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(O)CO)cc1
InChIInChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2
InChIKeyWHQOKFZWSDOTQP-UHFFFAOYSA-N
XLogP-0.22
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-aminobenzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-aminobenzoate (CID 8692) is 2,3-dihydroxypropyl 4-aminobenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-aminobenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-aminobenzoate is Nc1ccc(C(=O)OCC(O)CO)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-aminobenzoate?
The InChIKey is WHQOKFZWSDOTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2.
What are the key properties of 2,3-dihydroxypropyl 4-aminobenzoate?
2,3-dihydroxypropyl 4-aminobenzoate has a molecular weight of 211.22 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-aminobenzoate is sourced from PubChem (CID 8692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).