methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate

C8H7NO4 — CID 11084495

IUPACmethyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC)N1C(=O)C=CC1=O
InChIInChI=1S/C8H7NO4/c1-5(8(12)13-2)9-6(10)3-4-7(9)11/h3-4H,1H2,2H3
InChIKeyKCHMYCGHGHUACY-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.40
Rot. Bonds2

About methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate

methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate (PubChem CID 11084495) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate
PubChem CID11084495
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Namemethyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC)N1C(=O)C=CC1=O
InChIInChI=1S/C8H7NO4/c1-5(8(12)13-2)9-6(10)3-4-7(9)11/h3-4H,1H2,2H3
InChIKeyKCHMYCGHGHUACY-UHFFFAOYSA-N
XLogP-0.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate?
The IUPAC name of methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate (CID 11084495) is methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate is C=C(C(=O)OC)N1C(=O)C=CC1=O.
What is the InChIKey of methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate?
The InChIKey is KCHMYCGHGHUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-5(8(12)13-2)9-6(10)3-4-7(9)11/h3-4H,1H2,2H3.
What are the key properties of methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate?
methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate has a molecular weight of 181.15 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate is sourced from PubChem (CID 11084495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).