(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H12BrNO2 — CID 122271134

IUPAC(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CC2CC1CO2
InChIInChI=1S/C12H12BrNO2/c13-9-3-1-8(2-4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2
InChIKeyVWBGHCCLZSTLNT-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.06
Rot. Bonds1

About (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122271134) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122271134
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CC2CC1CO2
InChIInChI=1S/C12H12BrNO2/c13-9-3-1-8(2-4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2
InChIKeyVWBGHCCLZSTLNT-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160451
(3-chloro-4-fluorophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245156
(5-bromothiophen-2-yl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 126855280
[4-(4-chlorofuro[3,2-d]pyrimidin-6-yl)phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 170785268
1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 118104170
[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-quinolin-2-ylmethanone
CID 129353573
2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 129353309
(2,5-dimethylfuran-3-yl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245134
1H-indol-3-yl-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 129354140
[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 176502976
(4-bromophenyl)-(5-methyl-2-phenylmorpholin-4-yl)methanone
CID 110369319
methyl (1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 178070427

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122271134) is (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccc(Br)cc1)N1CC2CC1CO2.
What is the InChIKey of (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is VWBGHCCLZSTLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-9-3-1-8(2-4-9)12(15)14-6-11-5-10(14)7-16-11/h1-4,10-11H,5-7H2.
What are the key properties of (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 282.14 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122271134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).