2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide

C15H18BrNO3 — CID 124737942

IUPAC2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide
SMILESO=C(N[C@H]1CCCC2(C1)OCCO2)c1ccccc1Br
InChIInChI=1S/C15H18BrNO3/c16-13-6-2-1-5-12(13)14(18)17-11-4-3-7-15(10-11)19-8-9-20-15/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)/t11-/m0/s1
InChIKeyQJSGNAPXZGMRHL-NSHDSACASA-N
MW340.22 g/mol
LogP2.86
Rot. Bonds2

About 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide

2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide (PubChem CID 124737942) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide
PubChem CID124737942
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide
SMILESO=C(N[C@H]1CCCC2(C1)OCCO2)c1ccccc1Br
InChIInChI=1S/C15H18BrNO3/c16-13-6-2-1-5-12(13)14(18)17-11-4-3-7-15(10-11)19-8-9-20-15/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)/t11-/m0/s1
InChIKeyQJSGNAPXZGMRHL-NSHDSACASA-N
XLogP2.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
The IUPAC name of 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide (CID 124737942) is 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide is O=C(N[C@H]1CCCC2(C1)OCCO2)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
The InChIKey is QJSGNAPXZGMRHL-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-6-2-1-5-12(13)14(18)17-11-4-3-7-15(10-11)19-8-9-20-15/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)/t11-/m0/s1.
What are the key properties of 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide?
2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide has a molecular weight of 340.22 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]benzamide is sourced from PubChem (CID 124737942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).