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

C17H18BrNO2 — CID 14957749

IUPAC1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2cc(Br)ccc2C1=O
InChIInChI=1S/C17H18BrNO2/c1-17(2)10-14(19-8-4-3-5-15(19)20)13-9-11(18)6-7-12(13)16(17)21/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyDMWBMXGSRXSRGW-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.03
Rot. Bonds1

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

1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one (PubChem CID 14957749) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one.

Molecular Properties

Compound Name1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one
PubChem CID14957749
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one
SMILESCC1(C)C=C(N2CCCCC2=O)c2cc(Br)ccc2C1=O
InChIInChI=1S/C17H18BrNO2/c1-17(2)10-14(19-8-4-3-5-15(19)20)13-9-11(18)6-7-12(13)16(17)21/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyDMWBMXGSRXSRGW-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one?
The IUPAC name of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one (CID 14957749) is 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one.
What is the SMILES notation for 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one?
The canonical SMILES for 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one is CC1(C)C=C(N2CCCCC2=O)c2cc(Br)ccc2C1=O.
What is the InChIKey of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one?
The InChIKey is DMWBMXGSRXSRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-17(2)10-14(19-8-4-3-5-15(19)20)13-9-11(18)6-7-12(13)16(17)21/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one?
1-(7-bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)piperidin-2-one has a molecular weight of 348.24 g/mol, XLogP of 4.03, 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)piperidin-2-one is sourced from PubChem (CID 14957749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).