1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one

C16H17NO2 — CID 14957740

IUPAC1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
SMILESCC1(C)C=C(N2CCCC2=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO2/c1-16(2)10-13(17-9-5-8-14(17)18)11-6-3-4-7-12(11)15(16)19/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyXMPMQIBVGQTSMB-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.87
Rot. Bonds1

About 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one

1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one (PubChem CID 14957740) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
PubChem CID14957740
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
SMILESCC1(C)C=C(N2CCCC2=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO2/c1-16(2)10-13(17-9-5-8-14(17)18)11-6-3-4-7-12(11)15(16)19/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyXMPMQIBVGQTSMB-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one (CID 14957740) is 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one is CC1(C)C=C(N2CCCC2=O)c2ccccc2C1=O.
What is the InChIKey of 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
The InChIKey is XMPMQIBVGQTSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2)10-13(17-9-5-8-14(17)18)11-6-3-4-7-12(11)15(16)19/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one has a molecular weight of 255.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 14957740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).