(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

C17H20BrClO2 — CID 115787426

IUPAC(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H20BrClO2/c18-14-6-4-5-13(15(14)19)16(20)12-7-10-21-17(11-12)8-2-1-3-9-17/h4-6,12H,1-3,7-11H2
InChIKeySVBHTUWRHUGAQK-UHFFFAOYSA-N
MW371.70 g/mol
LogP5.41
Rot. Bonds2

About (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115787426) has the molecular formula C17H20BrClO2 and a molecular weight of 371.70 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115787426
Molecular FormulaC17H20BrClO2
Molecular Weight371.70 g/mol
Exact Mass370.03
IUPAC Name(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H20BrClO2/c18-14-6-4-5-13(15(14)19)16(20)12-7-10-21-17(11-12)8-2-1-3-9-17/h4-6,12H,1-3,7-11H2
InChIKeySVBHTUWRHUGAQK-UHFFFAOYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.70
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone with MolForge

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Related Compounds

(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787814
(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-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
(5-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787252
(3-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912890
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116602799
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(4,5-dibromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787316
(2-tert-butylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783977

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (CID 115787426) is (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is O=C(c1cccc(Br)c1Cl)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is SVBHTUWRHUGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClO2/c18-14-6-4-5-13(15(14)19)16(20)12-7-10-21-17(11-12)8-2-1-3-9-17/h4-6,12H,1-3,7-11H2.
What are the key properties of (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 371.70 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115787426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).