7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione

C12H13BrClN3O2 — CID 146650378

IUPAC7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione
SMILESCC1(C)CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n1N2
InChIInChI=1S/C12H13BrClN3O2/c1-11(2)4-12(5-11)15-9(18)8-7(14)3-6(13)10(19)17(8)16-12/h3,16H,4-5H2,1-2H3,(H,15,18)
InChIKeyWKTLWPFVQDMRFL-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.07
Rot. Bonds

About 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione

7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione (PubChem CID 146650378) has the molecular formula C12H13BrClN3O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione.

Molecular Properties

Compound Name7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione
PubChem CID146650378
Molecular FormulaC12H13BrClN3O2
Molecular Weight346.61 g/mol
Exact Mass344.99
IUPAC Name7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione
SMILESCC1(C)CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n1N2
InChIInChI=1S/C12H13BrClN3O2/c1-11(2)4-12(5-11)15-9(18)8-7(14)3-6(13)10(19)17(8)16-12/h3,16H,4-5H2,1-2H3,(H,15,18)
InChIKeyWKTLWPFVQDMRFL-UHFFFAOYSA-N
XLogP2.07
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione with MolForge

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Related Compounds

6-bromo-8-chloro-1',1'-difluorospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclobutane]-1,5-dione;ethane
CID 144985857
6-bromo-8-chloro-1',1'-difluorospiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclobutane]-1,5-dione
CID 118598915
6-bromo-3,3-ditert-butyl-8-chloro-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118599083
6-bromo-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,4'-oxane]-1,5-dione
CID 118598724
6-bromo-8-chloro-5'-fluorospiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indene]-1,1',5-trione
CID 118598734
6'-bromo-8'-chloro-2'-methylspiro[cyclobutane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
CID 139387352
tert-butyl 6-bromo-8-chloro-5'-fluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate
CID 118598615
6-bromo-8-chloro-2,3-dimethyl-3-phenylimidazo[1,5-a]pyridine-1,5-dione
CID 144985885
6,8-dichlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1,5-dione
CID 162475151
6''-Bromo-8''-methyl-2''H-dispiro[cyclopropane-1,1'-cyclohexane-4',3''-imidazo[1,5-A]pyridine]-1'',5''-dione
CID 166460740
5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione
CID 146650920
6-bromo-8-chloro-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione;bis(8-chloro-1'-methyl-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione);pyrimidin-4-amine
CID 159863204

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione?
The IUPAC name of 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione (CID 146650378) is 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione.
What is the SMILES notation for 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione?
The canonical SMILES for 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione is CC1(C)CC2(C1)NC(=O)c1c(Cl)cc(Br)c(=O)n1N2.
What is the InChIKey of 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione?
The InChIKey is WKTLWPFVQDMRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2/c1-11(2)4-12(5-11)15-9(18)8-7(14)3-6(13)10(19)17(8)16-12/h3,16H,4-5H2,1-2H3,(H,15,18).
What are the key properties of 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione?
7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione has a molecular weight of 346.61 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chloro-3',3'-dimethylspiro[1,3-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione is sourced from PubChem (CID 146650378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).