8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide

C15H19BrN2O3 — CID 61006229

IUPAC8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESNC(=O)C1(Nc2ccccc2Br)CCC2(CC1)OCCO2
InChIInChI=1S/C15H19BrN2O3/c16-11-3-1-2-4-12(11)18-14(13(17)19)5-7-15(8-6-14)20-9-10-21-15/h1-4,18H,5-10H2,(H2,17,19)
InChIKeyJFWPCAFDUOYQIV-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.40
Rot. Bonds3

About 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide

8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide (PubChem CID 61006229) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide
PubChem CID61006229
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESNC(=O)C1(Nc2ccccc2Br)CCC2(CC1)OCCO2
InChIInChI=1S/C15H19BrN2O3/c16-11-3-1-2-4-12(11)18-14(13(17)19)5-7-15(8-6-14)20-9-10-21-15/h1-4,18H,5-10H2,(H2,17,19)
InChIKeyJFWPCAFDUOYQIV-UHFFFAOYSA-N
XLogP2.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide (CID 61006229) is 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide is NC(=O)C1(Nc2ccccc2Br)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The InChIKey is JFWPCAFDUOYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-11-3-1-2-4-12(11)18-14(13(17)19)5-7-15(8-6-14)20-9-10-21-15/h1-4,18H,5-10H2,(H2,17,19).
What are the key properties of 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide?
8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide has a molecular weight of 355.23 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 61006229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).