3-cyano-3-naphthalen-1-yl-2-oxopropanoate

C14H8NO3- — CID 18663407

IUPAC3-cyano-3-naphthalen-1-yl-2-oxopropanoate
SMILESN#CC(C(=O)C(=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C14H9NO3/c15-8-12(13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,(H,17,18)/p-1
InChIKeyYABYPNQPOSSGHA-UHFFFAOYSA-M
MW238.22 g/mol
LogP0.77
Rot. Bonds3

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

3-cyano-3-naphthalen-1-yl-2-oxopropanoate (PubChem CID 18663407) has the molecular formula C14H8NO3- and a molecular weight of 238.22 g/mol. Its IUPAC name is 3-cyano-3-naphthalen-1-yl-2-oxopropanoate.

Molecular Properties

Compound Name3-cyano-3-naphthalen-1-yl-2-oxopropanoate
PubChem CID18663407
Molecular FormulaC14H8NO3-
Molecular Weight238.22 g/mol
Exact Mass238.05
IUPAC Name3-cyano-3-naphthalen-1-yl-2-oxopropanoate
SMILESN#CC(C(=O)C(=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C14H9NO3/c15-8-12(13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,(H,17,18)/p-1
InChIKeyYABYPNQPOSSGHA-UHFFFAOYSA-M
XLogP0.77
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
CID 23634628
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(2R,3R)-3-azaniumyl-2-hydroxy-3-naphthalen-1-ylpropanoate
CID 40787446
2-naphthalen-1-ylpentanoate
CID 154825316
(2S,3R)-3-hydroxy-2-naphthalen-1-yl-3-phenylpropanenitrile
CID 102509565
2-[amino(naphthalen-1-yl)methyl]-3-methylbutanenitrile
CID 116946417
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014
(2S,3R)-3-amino-2-methoxy-3-naphthalen-1-ylpropanenitrile
CID 124638636

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-naphthalen-1-yl-2-oxopropanoate?
The IUPAC name of 3-cyano-3-naphthalen-1-yl-2-oxopropanoate (CID 18663407) is 3-cyano-3-naphthalen-1-yl-2-oxopropanoate.
What is the SMILES notation for 3-cyano-3-naphthalen-1-yl-2-oxopropanoate?
The canonical SMILES for 3-cyano-3-naphthalen-1-yl-2-oxopropanoate is N#CC(C(=O)C(=O)[O-])c1cccc2ccccc12.
What is the InChIKey of 3-cyano-3-naphthalen-1-yl-2-oxopropanoate?
The InChIKey is YABYPNQPOSSGHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO3/c15-8-12(13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,(H,17,18)/p-1.
What are the key properties of 3-cyano-3-naphthalen-1-yl-2-oxopropanoate?
3-cyano-3-naphthalen-1-yl-2-oxopropanoate has a molecular weight of 238.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-naphthalen-1-yl-2-oxopropanoate is sourced from PubChem (CID 18663407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).