3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide

C12H13BrClNO2 — CID 113362552

IUPAC3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cccc(Br)c2Cl)COC1
InChIInChI=1S/C12H13BrClNO2/c1-12(6-17-7-12)5-15-11(16)8-3-2-4-9(13)10(8)14/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyGSPAGVSAPQWNNF-UHFFFAOYSA-N
MW318.60 g/mol
LogP2.87
Rot. Bonds3

About 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide

3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide (PubChem CID 113362552) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
PubChem CID113362552
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cccc(Br)c2Cl)COC1
InChIInChI=1S/C12H13BrClNO2/c1-12(6-17-7-12)5-15-11(16)8-3-2-4-9(13)10(8)14/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyGSPAGVSAPQWNNF-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 79035684
2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 113257527
2-fluoro-3-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 80710754
2-chloro-6-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 86284423
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
CID 103993764
3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
CID 113362409
2-ethylsulfonyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78956982
N-[(3-methyloxetan-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558787
3-bromo-2-chloro-N-(2,2-dimethylbutyl)benzamide
CID 103461936
5-bromo-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
CID 78957062
5-chloro-2-methoxy-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78957154
3-bromo-2-chloro-N-hexylbenzamide
CID 103975214

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
The IUPAC name of 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide (CID 113362552) is 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide is CC1(CNC(=O)c2cccc(Br)c2Cl)COC1.
What is the InChIKey of 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
The InChIKey is GSPAGVSAPQWNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c1-12(6-17-7-12)5-15-11(16)8-3-2-4-9(13)10(8)14/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide has a molecular weight of 318.60 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide is sourced from PubChem (CID 113362552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).