chloro 2-benzofuran-1-carboxylate

C9H5ClO3 — CID 70374229

IUPACchloro 2-benzofuran-1-carboxylate
SMILESO=C(OCl)c1occ2ccccc12
InChIInChI=1S/C9H5ClO3/c10-13-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-5H
InChIKeyJYOMRZQZMRDCIQ-UHFFFAOYSA-N
MW196.59 g/mol
LogP2.74
Rot. Bonds1

About chloro 2-benzofuran-1-carboxylate

chloro 2-benzofuran-1-carboxylate (PubChem CID 70374229) has the molecular formula C9H5ClO3 and a molecular weight of 196.59 g/mol. Its IUPAC name is chloro 2-benzofuran-1-carboxylate.

Molecular Properties

Compound Namechloro 2-benzofuran-1-carboxylate
PubChem CID70374229
Molecular FormulaC9H5ClO3
Molecular Weight196.59 g/mol
Exact Mass195.99
IUPAC Namechloro 2-benzofuran-1-carboxylate
SMILESO=C(OCl)c1occ2ccccc12
InChIInChI=1S/C9H5ClO3/c10-13-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-5H
InChIKeyJYOMRZQZMRDCIQ-UHFFFAOYSA-N
XLogP2.74
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of chloro 2-benzofuran-1-carboxylate?
The IUPAC name of chloro 2-benzofuran-1-carboxylate (CID 70374229) is chloro 2-benzofuran-1-carboxylate.
What is the SMILES notation for chloro 2-benzofuran-1-carboxylate?
The canonical SMILES for chloro 2-benzofuran-1-carboxylate is O=C(OCl)c1occ2ccccc12.
What is the InChIKey of chloro 2-benzofuran-1-carboxylate?
The InChIKey is JYOMRZQZMRDCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO3/c10-13-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-5H.
What are the key properties of chloro 2-benzofuran-1-carboxylate?
chloro 2-benzofuran-1-carboxylate has a molecular weight of 196.59 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-benzofuran-1-carboxylate is sourced from PubChem (CID 70374229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).