2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

C19H18BrNO3 — CID 24563091

IUPAC2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccccc1Br
InChIInChI=1S/C19H18BrNO3/c20-15-7-3-2-6-14(15)18(22)21-13-8-9-16-17(12-13)24-19(23-16)10-4-1-5-11-19/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,22)
InChIKeyXYGIIVCKTKMDQX-UHFFFAOYSA-N
MW388.26 g/mol
LogP5.13
Rot. Bonds2

About 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (PubChem CID 24563091) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.

Molecular Properties

Compound Name2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
PubChem CID24563091
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccccc1Br
InChIInChI=1S/C19H18BrNO3/c20-15-7-3-2-6-14(15)18(22)21-13-8-9-16-17(12-13)24-19(23-16)10-4-1-5-11-19/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,22)
InChIKeyXYGIIVCKTKMDQX-UHFFFAOYSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.26
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757516
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 36599096
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
CID 46646361
2,3-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293162
1-benzyl-2-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 47078302
2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 24647229
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 42280319
2-(2-methoxyethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 55997077
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173901

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The IUPAC name of 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (CID 24563091) is 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.
What is the SMILES notation for 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The canonical SMILES for 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The InChIKey is XYGIIVCKTKMDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c20-15-7-3-2-6-14(15)18(22)21-13-8-9-16-17(12-13)24-19(23-16)10-4-1-5-11-19/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,22).
What are the key properties of 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide has a molecular weight of 388.26 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is sourced from PubChem (CID 24563091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).