3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione

C17H14BrNO2 — CID 103551968

IUPAC3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1ccc(Br)c2ccccc12
InChIInChI=1S/C17H14BrNO2/c18-14-7-8-15(13-4-2-1-3-12(13)14)19-16(20)10-5-6-11(9-10)17(19)21/h1-4,7-8,10-11H,5-6,9H2
InChIKeyNJKJLUKJHOTPDY-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.89
Rot. Bonds1

About 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione

3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103551968) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103551968
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1ccc(Br)c2ccccc12
InChIInChI=1S/C17H14BrNO2/c18-14-7-8-15(13-4-2-1-3-12(13)14)19-16(20)10-5-6-11(9-10)17(19)21/h1-4,7-8,10-11H,5-6,9H2
InChIKeyNJKJLUKJHOTPDY-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68888725
(1S,2R,6S,7R)-4-(4-bromonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 69152597
1,4-dibromonaphthalene
CID 162208061
4-amino-1-(4-bromonaphthalen-1-yl)pyrrolidin-2-one
CID 113384546
3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551956
3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 114259643
2-(4-bromonaphthalen-1-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 134087633
3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 107640934
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
CID 103551454
(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 69106490
3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551354

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103551968) is 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1c1ccc(Br)c2ccccc12.
What is the InChIKey of 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is NJKJLUKJHOTPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-14-7-8-15(13-4-2-1-3-12(13)14)19-16(20)10-5-6-11(9-10)17(19)21/h1-4,7-8,10-11H,5-6,9H2.
What are the key properties of 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 344.21 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103551968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).