methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate

C9H8Cl2N4O3 — CID 168695406

IUPACmethyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C9H8Cl2N4O3/c1-18-6(17)4-2-5(16)15(3-4)9-13-7(10)12-8(11)14-9/h4H,2-3H2,1H3
InChIKeyIQENMMDOSPLXKJ-UHFFFAOYSA-N
MW291.09 g/mol
LogP0.70
Rot. Bonds2

About methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695406) has the molecular formula C9H8Cl2N4O3 and a molecular weight of 291.09 g/mol. Its IUPAC name is methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695406
Molecular FormulaC9H8Cl2N4O3
Molecular Weight291.09 g/mol
Exact Mass290.00
IUPAC Namemethyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C9H8Cl2N4O3/c1-18-6(17)4-2-5(16)15(3-4)9-13-7(10)12-8(11)14-9/h4H,2-3H2,1H3
InChIKeyIQENMMDOSPLXKJ-UHFFFAOYSA-N
XLogP0.70
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695409
methyl 1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694945
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693793
1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxypyrrolidin-2-one
CID 168704050
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-(5-bromo-6-chloropyrazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694974
2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 168695524
6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168694941
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 168695406) is methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2nc(Cl)nc(Cl)n2)C1.
What is the InChIKey of methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IQENMMDOSPLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4O3/c1-18-6(17)4-2-5(16)15(3-4)9-13-7(10)12-8(11)14-9/h4H,2-3H2,1H3.
What are the key properties of methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 291.09 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).