(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C14H16BrNO2 — CID 66371650

IUPAC(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H16BrNO2/c1-9-12(3-2-4-13(9)15)14(17)16-7-10-5-6-11(8-16)18-10/h2-4,10-11H,5-8H2,1H3
InChIKeyVXGWKWLCJHJDOL-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.76
Rot. Bonds1

About (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 66371650) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID66371650
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H16BrNO2/c1-9-12(3-2-4-13(9)15)14(17)16-7-10-5-6-11(8-16)18-10/h2-4,10-11H,5-8H2,1H3
InChIKeyVXGWKWLCJHJDOL-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 106548067
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
(2-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371651
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66372267
(4-hydroxy-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 103865632
(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031826

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 66371650) is (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is Cc1c(Br)cccc1C(=O)N1CC2CCC(C1)O2.
What is the InChIKey of (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is VXGWKWLCJHJDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9-12(3-2-4-13(9)15)14(17)16-7-10-5-6-11(8-16)18-10/h2-4,10-11H,5-8H2,1H3.
What are the key properties of (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 310.19 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 66371650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).