methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate

C10H11NO4 — CID 6472067

IUPACmethyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccn1C
InChIInChI=1S/C10H11NO4/c1-11-5-3-4-7(11)8(12)6-9(13)10(14)15-2/h3-5H,6H2,1-2H3
InChIKeyVUQQWMLOBDJKKW-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.34
Rot. Bonds4

About methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate

methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate (PubChem CID 6472067) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
PubChem CID6472067
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccn1C
InChIInChI=1S/C10H11NO4/c1-11-5-3-4-7(11)8(12)6-9(13)10(14)15-2/h3-5H,6H2,1-2H3
InChIKeyVUQQWMLOBDJKKW-UHFFFAOYSA-N
XLogP0.34
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate (CID 6472067) is methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1cccn1C.
What is the InChIKey of methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
The InChIKey is VUQQWMLOBDJKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-11-5-3-4-7(11)8(12)6-9(13)10(14)15-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate has a molecular weight of 209.20 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 6472067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).