5-chloro-1-benzofuran-2-carboxylate

C9H4ClO3- — CID 6956015

IUPAC5-chloro-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)/p-1
InChIKeyJETRXAHRPACNMA-UHFFFAOYSA-M
MW195.58 g/mol
LogP1.45
Rot. Bonds1

About 5-chloro-1-benzofuran-2-carboxylate

5-chloro-1-benzofuran-2-carboxylate (PubChem CID 6956015) has the molecular formula C9H4ClO3- and a molecular weight of 195.58 g/mol. Its IUPAC name is 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name5-chloro-1-benzofuran-2-carboxylate
PubChem CID6956015
Molecular FormulaC9H4ClO3-
Molecular Weight195.58 g/mol
Exact Mass194.99
IUPAC Name5-chloro-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)/p-1
InChIKeyJETRXAHRPACNMA-UHFFFAOYSA-M
XLogP1.45
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.58
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
N-tert-butyl-5-chloro-1-benzofuran-2-carboxamide
CID 19240925
(5-chloro-1-benzofuran-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 114885265
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid
CID 131881356
5-chloro-N-(3,5-dichlorophenyl)-1-benzofuran-2-carboxamide
CID 19240955
(5-chloro-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methanone
CID 29076016
5-chloro-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 9138991
3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737160
3-bicyclo[3.1.0]hexanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808599
(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone
CID 114737132
5-chloro-N-(2,6-difluorophenyl)-1-benzofuran-2-carboxamide
CID 51217226

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of 5-chloro-1-benzofuran-2-carboxylate (CID 6956015) is 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for 5-chloro-1-benzofuran-2-carboxylate is O=C([O-])c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is JETRXAHRPACNMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)/p-1.
What are the key properties of 5-chloro-1-benzofuran-2-carboxylate?
5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 195.58 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 6956015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).