2-chloro-5-methoxy-1-benzofuran-3-one

C9H7ClO3 — CID 46187269

IUPAC2-chloro-5-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)C(Cl)O2
InChIInChI=1S/C9H7ClO3/c1-12-5-2-3-7-6(4-5)8(11)9(10)13-7/h2-4,9H,1H3
InChIKeyDRZKWBQUDNWBOX-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.84
Rot. Bonds1

About 2-chloro-5-methoxy-1-benzofuran-3-one

2-chloro-5-methoxy-1-benzofuran-3-one (PubChem CID 46187269) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 2-chloro-5-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-chloro-5-methoxy-1-benzofuran-3-one
PubChem CID46187269
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name2-chloro-5-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)C(Cl)O2
InChIInChI=1S/C9H7ClO3/c1-12-5-2-3-7-6(4-5)8(11)9(10)13-7/h2-4,9H,1H3
InChIKeyDRZKWBQUDNWBOX-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-one
CID 129382473
5-methoxy-2-[(2-methoxyphenyl)methyl]-1-benzofuran-3-one
CID 11808207
6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde
CID 4126490
5-methoxy-1-benzofuran-2,3-dione
CID 153138791
2-(2,6-dichlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673789
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2922801
2-(4-bromo-2-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673847
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2917176
(5-methoxy-1,3-dioxoinden-2-yl) acetate
CID 139638210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-1-benzofuran-3-one?
The IUPAC name of 2-chloro-5-methoxy-1-benzofuran-3-one (CID 46187269) is 2-chloro-5-methoxy-1-benzofuran-3-one.
What is the SMILES notation for 2-chloro-5-methoxy-1-benzofuran-3-one?
The canonical SMILES for 2-chloro-5-methoxy-1-benzofuran-3-one is COc1ccc2c(c1)C(=O)C(Cl)O2.
What is the InChIKey of 2-chloro-5-methoxy-1-benzofuran-3-one?
The InChIKey is DRZKWBQUDNWBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-12-5-2-3-7-6(4-5)8(11)9(10)13-7/h2-4,9H,1H3.
What are the key properties of 2-chloro-5-methoxy-1-benzofuran-3-one?
2-chloro-5-methoxy-1-benzofuran-3-one has a molecular weight of 198.60 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 46187269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).