6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one

C11H11ClO4 — CID 171862223

IUPAC6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(C(O)C(O)CCl)cc21
InChIInChI=1S/C11H11ClO4/c12-4-9(13)10(14)6-1-2-7-5-16-11(15)8(7)3-6/h1-3,9-10,13-14H,4-5H2
InChIKeyNYMGAVJRLGEPOO-UHFFFAOYSA-N
MW242.66 g/mol
LogP0.99
Rot. Bonds3

About 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one

6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one (PubChem CID 171862223) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
PubChem CID171862223
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(C(O)C(O)CCl)cc21
InChIInChI=1S/C11H11ClO4/c12-4-9(13)10(14)6-1-2-7-5-16-11(15)8(7)3-6/h1-3,9-10,13-14H,4-5H2
InChIKeyNYMGAVJRLGEPOO-UHFFFAOYSA-N
XLogP0.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
The IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one (CID 171862223) is 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one is O=C1OCc2ccc(C(O)C(O)CCl)cc21.
What is the InChIKey of 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
The InChIKey is NYMGAVJRLGEPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-4-9(13)10(14)6-1-2-7-5-16-11(15)8(7)3-6/h1-3,9-10,13-14H,4-5H2.
What are the key properties of 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one has a molecular weight of 242.66 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 171862223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).