8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C12H12BrClN4O — CID 118395059

IUPAC8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC=NC12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C12H12BrClN4O/c13-8-5-15-6-9(14)10(8)18-3-1-12(2-4-18)11(19)16-7-17-12/h5-7H,1-4H2,(H,16,17,19)
InChIKeyMJTKLZHVCWYYON-UHFFFAOYSA-N
MW343.61 g/mol
LogP1.99
Rot. Bonds1

About 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118395059) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118395059
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC Name8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC=NC12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C12H12BrClN4O/c13-8-5-15-6-9(14)10(8)18-3-1-12(2-4-18)11(19)16-7-17-12/h5-7H,1-4H2,(H,16,17,19)
InChIKeyMJTKLZHVCWYYON-UHFFFAOYSA-N
XLogP1.99
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118395059) is 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC=NC12CCN(c1c(Cl)cncc1Br)CC2.
What is the InChIKey of 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is MJTKLZHVCWYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c13-8-5-15-6-9(14)10(8)18-3-1-12(2-4-18)11(19)16-7-17-12/h5-7H,1-4H2,(H,16,17,19).
What are the key properties of 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 343.61 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-chloro-4-pyridinyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118395059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).