methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate

C14H12N2O4 — CID 166627993

IUPACmethyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate
SMILESC=c1[nH]c(=O)/c(=C/c2ccc(C(=O)OC)cc2)[nH]c1=O
InChIInChI=1S/C14H12N2O4/c1-8-12(17)16-11(13(18)15-8)7-9-3-5-10(6-4-9)14(19)20-2/h3-7H,1H2,2H3,(H,15,18)(H,16,17)/b11-7-
InChIKeyXLVQKBHKOVXAKJ-XFFZJAGNSA-N
MW272.26 g/mol
LogP-0.91
Rot. Bonds2

About methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate

methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate (PubChem CID 166627993) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate
PubChem CID166627993
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate
SMILESC=c1[nH]c(=O)/c(=C/c2ccc(C(=O)OC)cc2)[nH]c1=O
InChIInChI=1S/C14H12N2O4/c1-8-12(17)16-11(13(18)15-8)7-9-3-5-10(6-4-9)14(19)20-2/h3-7H,1H2,2H3,(H,15,18)(H,16,17)/b11-7-
InChIKeyXLVQKBHKOVXAKJ-XFFZJAGNSA-N
XLogP-0.91
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate (CID 166627993) is methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate is C=c1[nH]c(=O)/c(=C/c2ccc(C(=O)OC)cc2)[nH]c1=O.
What is the InChIKey of methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate?
The InChIKey is XLVQKBHKOVXAKJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-8-12(17)16-11(13(18)15-8)7-9-3-5-10(6-4-9)14(19)20-2/h3-7H,1H2,2H3,(H,15,18)(H,16,17)/b11-7-.
What are the key properties of methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate has a molecular weight of 272.26 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(5-methylidene-3,6-dioxopiperazin-2-ylidene)methyl]benzoate is sourced from PubChem (CID 166627993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).