3-oxo-4H-naphthalene-2-carboxylic acid

C11H8O3 — CID 19752124

IUPAC3-oxo-4H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2CC1=O
InChIInChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-5H,6H2,(H,13,14)
InChIKeyMAIBVQZAVNHPPL-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.28
Rot. Bonds1

About 3-oxo-4H-naphthalene-2-carboxylic acid

3-oxo-4H-naphthalene-2-carboxylic acid (PubChem CID 19752124) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-oxo-4H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4H-naphthalene-2-carboxylic acid
PubChem CID19752124
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name3-oxo-4H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2CC1=O
InChIInChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-5H,6H2,(H,13,14)
InChIKeyMAIBVQZAVNHPPL-UHFFFAOYSA-N
XLogP1.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-naphthalene-2-carboxylic acid?
The IUPAC name of 3-oxo-4H-naphthalene-2-carboxylic acid (CID 19752124) is 3-oxo-4H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-oxo-4H-naphthalene-2-carboxylic acid?
The canonical SMILES for 3-oxo-4H-naphthalene-2-carboxylic acid is O=C(O)C1=Cc2ccccc2CC1=O.
What is the InChIKey of 3-oxo-4H-naphthalene-2-carboxylic acid?
The InChIKey is MAIBVQZAVNHPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-5H,6H2,(H,13,14).
What are the key properties of 3-oxo-4H-naphthalene-2-carboxylic acid?
3-oxo-4H-naphthalene-2-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 19752124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).