(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

C16H20BrNO2 — CID 116602799

IUPAC(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESNc1ccc(Br)c(C(=O)C2CCOC3(CCCC3)C2)c1
InChIInChI=1S/C16H20BrNO2/c17-14-4-3-12(18)9-13(14)15(19)11-5-8-20-16(10-11)6-1-2-7-16/h3-4,9,11H,1-2,5-8,10,18H2
InChIKeyWMCMTGDZHBPDSP-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.95
Rot. Bonds2

About (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (PubChem CID 116602799) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
PubChem CID116602799
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESNc1ccc(Br)c(C(=O)C2CCOC3(CCCC3)C2)c1
InChIInChI=1S/C16H20BrNO2/c17-14-4-3-12(18)9-13(14)15(19)11-5-8-20-16(10-11)6-1-2-7-16/h3-4,9,11H,1-2,5-8,10,18H2
InChIKeyWMCMTGDZHBPDSP-UHFFFAOYSA-N
XLogP3.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
(5-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787252
(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787814
(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787426
(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787330
(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783936
(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921615
(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787316
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
(2-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
(5-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921875
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (CID 116602799) is (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is Nc1ccc(Br)c(C(=O)C2CCOC3(CCCC3)C2)c1.
What is the InChIKey of (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is WMCMTGDZHBPDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-14-4-3-12(18)9-13(14)15(19)11-5-8-20-16(10-11)6-1-2-7-16/h3-4,9,11H,1-2,5-8,10,18H2.
What are the key properties of (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 338.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 116602799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).