4-(2-chloropropanoylamino)-3-hydroxybenzoic acid

C10H10ClNO4 — CID 108744195

IUPAC4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
SMILESCC(Cl)C(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H10ClNO4/c1-5(11)9(14)12-7-3-2-6(10(15)16)4-8(7)13/h2-5,13H,1H3,(H,12,14)(H,15,16)
InChIKeyAFLSVNBRCJTPBV-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.66
Rot. Bonds3

About 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid

4-(2-chloropropanoylamino)-3-hydroxybenzoic acid (PubChem CID 108744195) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
PubChem CID108744195
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
SMILESCC(Cl)C(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H10ClNO4/c1-5(11)9(14)12-7-3-2-6(10(15)16)4-8(7)13/h2-5,13H,1H3,(H,12,14)(H,15,16)
InChIKeyAFLSVNBRCJTPBV-UHFFFAOYSA-N
XLogP1.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid?
The IUPAC name of 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid (CID 108744195) is 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid is CC(Cl)C(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid?
The InChIKey is AFLSVNBRCJTPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-5(11)9(14)12-7-3-2-6(10(15)16)4-8(7)13/h2-5,13H,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid?
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid has a molecular weight of 243.65 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropropanoylamino)-3-hydroxybenzoic acid is sourced from PubChem (CID 108744195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).