methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C15H14ClN3O4 — CID 948299

IUPACmethyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN[C@@]2(CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)C1
InChIInChI=1S/C15H14ClN3O4/c1-8-3-4-9(5-10(8)16)19-12(20)7-15(14(19)22)6-11(17-18-15)13(21)23-2/h3-5,18H,6-7H2,1-2H3/t15-/m1/s1
InChIKeyMZCFCKPOAIXPCV-OAHLLOKOSA-N
MW335.75 g/mol
LogP1.17
Rot. Bonds2

About methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 948299) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID948299
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Namemethyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN[C@@]2(CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)C1
InChIInChI=1S/C15H14ClN3O4/c1-8-3-4-9(5-10(8)16)19-12(20)7-15(14(19)22)6-11(17-18-15)13(21)23-2/h3-5,18H,6-7H2,1-2H3/t15-/m1/s1
InChIKeyMZCFCKPOAIXPCV-OAHLLOKOSA-N
XLogP1.17
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 948299) is methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NN[C@@]2(CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)C1.
What is the InChIKey of methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is MZCFCKPOAIXPCV-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c1-8-3-4-9(5-10(8)16)19-12(20)7-15(14(19)22)6-11(17-18-15)13(21)23-2/h3-5,18H,6-7H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 335.75 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 948299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).