1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one

C16H16BrNO2 — CID 14957743

IUPAC1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
SMILESCC1(C)C=C(N2CCCC2=O)c2cc(Br)ccc2C1=O
InChIInChI=1S/C16H16BrNO2/c1-16(2)9-13(18-7-3-4-14(18)19)12-8-10(17)5-6-11(12)15(16)20/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyWPFXNQGNUWFJAJ-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.63
Rot. Bonds1

About 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one

1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one (PubChem CID 14957743) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
PubChem CID14957743
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
SMILESCC1(C)C=C(N2CCCC2=O)c2cc(Br)ccc2C1=O
InChIInChI=1S/C16H16BrNO2/c1-16(2)9-13(18-7-3-4-14(18)19)12-8-10(17)5-6-11(12)15(16)20/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyWPFXNQGNUWFJAJ-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 9950014
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
1-(6-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 14957728
1-(7-Bromo-3,3-diethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 14957795
3-aminomethyl-6-bromo-2-isobutyl-4-phenyl-1(2H)-isoquinolinone
CID 22175497
1-(7-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one
CID 14957749
1-(3,3-Dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957740
1-(6-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957746
3-Bromo-6-methylindeno[1,2-c]isoquinoline-5,11-dione
CID 71600569
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
6-Bromo-2-methyl-1,2-dihydroisoquinolin-1-one
CID 23158178
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one (CID 14957743) is 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one is CC1(C)C=C(N2CCCC2=O)c2cc(Br)ccc2C1=O.
What is the InChIKey of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
The InChIKey is WPFXNQGNUWFJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-16(2)9-13(18-7-3-4-14(18)19)12-8-10(17)5-6-11(12)15(16)20/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one?
1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one has a molecular weight of 334.21 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 14957743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).