4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate

C11H9O3- — CID 22074447

IUPAC4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate
SMILESO=C1CC(C(=O)[O-])Cc2ccccc21
InChIInChI=1S/C11H10O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-4,8H,5-6H2,(H,13,14)/p-1
InChIKeyUYNMKOITXUEVCZ-UHFFFAOYSA-M
MW189.19 g/mol
LogP0.18
Rot. Bonds1

About 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate

4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 22074447) has the molecular formula C11H9O3- and a molecular weight of 189.19 g/mol. Its IUPAC name is 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Name4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate
PubChem CID22074447
Molecular FormulaC11H9O3-
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate
SMILESO=C1CC(C(=O)[O-])Cc2ccccc21
InChIInChI=1S/C11H10O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-4,8H,5-6H2,(H,13,14)/p-1
InChIKeyUYNMKOITXUEVCZ-UHFFFAOYSA-M
XLogP0.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate (CID 22074447) is 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate is O=C1CC(C(=O)[O-])Cc2ccccc21.
What is the InChIKey of 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is UYNMKOITXUEVCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-4,8H,5-6H2,(H,13,14)/p-1.
What are the key properties of 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate?
4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 189.19 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 22074447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).