3-naphthalen-1-yl-3-oxopropanoate

C13H9O3- — CID 22261669

IUPAC3-naphthalen-1-yl-3-oxopropanoate
SMILESO=C([O-])CC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H10O3/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,15,16)/p-1
InChIKeyYGCKKKCVWWRSMG-UHFFFAOYSA-M
MW213.21 g/mol
LogP1.16
Rot. Bonds3

About 3-naphthalen-1-yl-3-oxopropanoate

3-naphthalen-1-yl-3-oxopropanoate (PubChem CID 22261669) has the molecular formula C13H9O3- and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-naphthalen-1-yl-3-oxopropanoate.

Molecular Properties

Compound Name3-naphthalen-1-yl-3-oxopropanoate
PubChem CID22261669
Molecular FormulaC13H9O3-
Molecular Weight213.21 g/mol
Exact Mass213.06
IUPAC Name3-naphthalen-1-yl-3-oxopropanoate
SMILESO=C([O-])CC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H10O3/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,15,16)/p-1
InChIKeyYGCKKKCVWWRSMG-UHFFFAOYSA-M
XLogP1.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552683
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
2-(cyclopropylamino)-1-naphthalen-1-ylethanone
CID 116555226
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
dimethyl-(2-naphthalen-1-yl-2-oxoethyl)sulfanium
CID 58905973
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
naphthalene-1-carbonyl iodide
CID 87393513
3,3,3-trifluoro-N-(2-naphthalen-1-yl-2-oxoethyl)propanamide
CID 75435338
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
1,8-dinaphthalen-1-yloctane-1,2,8-trione
CID 140639946
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-3-oxopropanoate?
The IUPAC name of 3-naphthalen-1-yl-3-oxopropanoate (CID 22261669) is 3-naphthalen-1-yl-3-oxopropanoate.
What is the SMILES notation for 3-naphthalen-1-yl-3-oxopropanoate?
The canonical SMILES for 3-naphthalen-1-yl-3-oxopropanoate is O=C([O-])CC(=O)c1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-yl-3-oxopropanoate?
The InChIKey is YGCKKKCVWWRSMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O3/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,15,16)/p-1.
What are the key properties of 3-naphthalen-1-yl-3-oxopropanoate?
3-naphthalen-1-yl-3-oxopropanoate has a molecular weight of 213.21 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-3-oxopropanoate is sourced from PubChem (CID 22261669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).