(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone

C16H19BrO2 — CID 115783936

IUPAC(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
SMILESCc1c(Br)cccc1C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C16H19BrO2/c1-11-13(4-2-5-14(11)17)15(18)12-6-9-19-16(10-12)7-3-8-16/h2,4-5,12H,3,6-10H2,1H3
InChIKeyUXQAMCOMBHOGKM-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.29
Rot. Bonds2

About (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone

(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone (PubChem CID 115783936) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
PubChem CID115783936
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
SMILESCc1c(Br)cccc1C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C16H19BrO2/c1-11-13(4-2-5-14(11)17)15(18)12-6-9-19-16(10-12)7-3-8-16/h2,4-5,12H,3,6-10H2,1H3
InChIKeyUXQAMCOMBHOGKM-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787330
(2-tert-butylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783977
(3-bromo-2-methylphenyl)-cyclohexylmethanone
CID 114962200
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116602799
3,4-dihydro-2H-1,4-benzoxazin-8-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116610554
(5-methylfuran-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783846
(5-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787252
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787768

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone (CID 115783936) is (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone is Cc1c(Br)cccc1C(=O)C1CCOC2(CCC2)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
The InChIKey is UXQAMCOMBHOGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-11-13(4-2-5-14(11)17)15(18)12-6-9-19-16(10-12)7-3-8-16/h2,4-5,12H,3,6-10H2,1H3.
What are the key properties of (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone has a molecular weight of 323.23 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone is sourced from PubChem (CID 115783936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).