(5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C14H15BrClNO3 — CID 1247491

IUPAC(5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H15BrClNO3/c15-10-1-2-12(16)11(9-10)13(18)17-5-3-14(4-6-17)19-7-8-20-14/h1-2,9H,3-8H2
InChIKeyKJQOYNFYRSVQKC-UHFFFAOYSA-N
MW360.64 g/mol
LogP3.08
Rot. Bonds1

About (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

(5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 1247491) has the molecular formula C14H15BrClNO3 and a molecular weight of 360.64 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID1247491
Molecular FormulaC14H15BrClNO3
Molecular Weight360.64 g/mol
Exact Mass358.99
IUPAC Name(5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H15BrClNO3/c15-10-1-2-12(16)11(9-10)13(18)17-5-3-14(4-6-17)19-7-8-20-14/h1-2,9H,3-8H2
InChIKeyKJQOYNFYRSVQKC-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 1247491) is (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cc(Br)ccc1Cl)N1CCC2(CC1)OCCO2.
What is the InChIKey of (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is KJQOYNFYRSVQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3/c15-10-1-2-12(16)11(9-10)13(18)17-5-3-14(4-6-17)19-7-8-20-14/h1-2,9H,3-8H2.
What are the key properties of (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
(5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 360.64 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 1247491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).