(1R)-3-oxo-1H-2-benzofuran-1-carboxylate

C9H5O4- — CID 6946870

IUPAC(1R)-3-oxo-1H-2-benzofuran-1-carboxylate
SMILESO=C1O[C@@H](C(=O)[O-])c2ccccc21
InChIInChI=1S/C9H6O4/c10-8(11)7-5-3-1-2-4-6(5)9(12)13-7/h1-4,7H,(H,10,11)/p-1/t7-/m1/s1
InChIKeyFRHBUJIXNLOLOF-SSDOTTSWSA-M
MW177.13 g/mol
LogP-0.35
Rot. Bonds1

About (1R)-3-oxo-1H-2-benzofuran-1-carboxylate

(1R)-3-oxo-1H-2-benzofuran-1-carboxylate (PubChem CID 6946870) has the molecular formula C9H5O4- and a molecular weight of 177.13 g/mol. Its IUPAC name is (1R)-3-oxo-1H-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Name(1R)-3-oxo-1H-2-benzofuran-1-carboxylate
PubChem CID6946870
Molecular FormulaC9H5O4-
Molecular Weight177.13 g/mol
Exact Mass177.02
IUPAC Name(1R)-3-oxo-1H-2-benzofuran-1-carboxylate
SMILESO=C1O[C@@H](C(=O)[O-])c2ccccc21
InChIInChI=1S/C9H6O4/c10-8(11)7-5-3-1-2-4-6(5)9(12)13-7/h1-4,7H,(H,10,11)/p-1/t7-/m1/s1
InChIKeyFRHBUJIXNLOLOF-SSDOTTSWSA-M
XLogP-0.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 3-oxo-1H-2-benzofuran-1-carboxylate
CID 174731238
3-but-1-en-2-yl-3H-2-benzofuran-1-one
CID 57033471
(3-oxo-1H-2-benzofuran-1-yl)phosphonic acid
CID 14644320
3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6065054
(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate
CID 6953894
(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 1478401
3-[2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 4309362
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
3-fluoro-3H-2-benzofuran-1-one
CID 10197780
sodium;bis((3Z)-3-(2-hydroxyethylidene)-2-(3-oxo-1H-2-benzofuran-1-carbonyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one);(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158432851
CID 172855166
CID 172855166
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996

Frequently Asked Questions

What is the IUPAC name of (1R)-3-oxo-1H-2-benzofuran-1-carboxylate?
The IUPAC name of (1R)-3-oxo-1H-2-benzofuran-1-carboxylate (CID 6946870) is (1R)-3-oxo-1H-2-benzofuran-1-carboxylate.
What is the SMILES notation for (1R)-3-oxo-1H-2-benzofuran-1-carboxylate?
The canonical SMILES for (1R)-3-oxo-1H-2-benzofuran-1-carboxylate is O=C1O[C@@H](C(=O)[O-])c2ccccc21.
What is the InChIKey of (1R)-3-oxo-1H-2-benzofuran-1-carboxylate?
The InChIKey is FRHBUJIXNLOLOF-SSDOTTSWSA-M. The full InChI is InChI=1S/C9H6O4/c10-8(11)7-5-3-1-2-4-6(5)9(12)13-7/h1-4,7H,(H,10,11)/p-1/t7-/m1/s1.
What are the key properties of (1R)-3-oxo-1H-2-benzofuran-1-carboxylate?
(1R)-3-oxo-1H-2-benzofuran-1-carboxylate has a molecular weight of 177.13 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-oxo-1H-2-benzofuran-1-carboxylate is sourced from PubChem (CID 6946870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).