3-naphthalen-1-yl-2-oxopropanoate

C13H9O3- — CID 18448912

IUPAC3-naphthalen-1-yl-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C13H10O3/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,15,16)/p-1
InChIKeyMSCJSMVNUFGBHB-UHFFFAOYSA-M
MW213.21 g/mol
LogP0.70
Rot. Bonds3

About 3-naphthalen-1-yl-2-oxopropanoate

3-naphthalen-1-yl-2-oxopropanoate (PubChem CID 18448912) has the molecular formula C13H9O3- and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2-oxopropanoate.

Molecular Properties

Compound Name3-naphthalen-1-yl-2-oxopropanoate
PubChem CID18448912
Molecular FormulaC13H9O3-
Molecular Weight213.21 g/mol
Exact Mass213.06
IUPAC Name3-naphthalen-1-yl-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C13H10O3/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,15,16)/p-1
InChIKeyMSCJSMVNUFGBHB-UHFFFAOYSA-M
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-naphthalen-1-ylacetic acid;hydroxide
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acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
CID 139170861
sodium 3-(2-hydroxyphenyl)-2-oxopropanoate
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2-naphthalen-1-yl-1-phenylethanone
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3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
1-naphthalen-1-ylbutan-2-one
CID 4564544
trimethyl-[(2-naphthalen-1-ylacetyl)amino]azanium
CID 872172
dicopper;methylsulfinylmethane;tetrakis(2-naphthalen-1-ylacetate);bis(2-naphthalen-1-ylacetic acid)
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CID 7948453

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-2-oxopropanoate?
The IUPAC name of 3-naphthalen-1-yl-2-oxopropanoate (CID 18448912) is 3-naphthalen-1-yl-2-oxopropanoate.
What is the SMILES notation for 3-naphthalen-1-yl-2-oxopropanoate?
The canonical SMILES for 3-naphthalen-1-yl-2-oxopropanoate is O=C([O-])C(=O)Cc1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-yl-2-oxopropanoate?
The InChIKey is MSCJSMVNUFGBHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O3/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,15,16)/p-1.
What are the key properties of 3-naphthalen-1-yl-2-oxopropanoate?
3-naphthalen-1-yl-2-oxopropanoate has a molecular weight of 213.21 g/mol, XLogP of 0.70, 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-2-oxopropanoate is sourced from PubChem (CID 18448912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).