4-methyl-2,5-dioxopyrrole-3-carbaldehyde

C6H5NO3 — CID 130737483

IUPAC4-methyl-2,5-dioxopyrrole-3-carbaldehyde
SMILESCC1=C(C=O)C(=O)NC1=O
InChIInChI=1S/C6H5NO3/c1-3-4(2-8)6(10)7-5(3)9/h2H,1H3,(H,7,9,10)
InChIKeyNEXJRZBJUYPZGT-UHFFFAOYSA-N
MW139.11 g/mol
LogP-0.84
Rot. Bonds1

About 4-methyl-2,5-dioxopyrrole-3-carbaldehyde

4-methyl-2,5-dioxopyrrole-3-carbaldehyde (PubChem CID 130737483) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 4-methyl-2,5-dioxopyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2,5-dioxopyrrole-3-carbaldehyde
PubChem CID130737483
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name4-methyl-2,5-dioxopyrrole-3-carbaldehyde
SMILESCC1=C(C=O)C(=O)NC1=O
InChIInChI=1S/C6H5NO3/c1-3-4(2-8)6(10)7-5(3)9/h2H,1H3,(H,7,9,10)
InChIKeyNEXJRZBJUYPZGT-UHFFFAOYSA-N
XLogP-0.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,5-dioxopyrrole-3-carbaldehyde?
The IUPAC name of 4-methyl-2,5-dioxopyrrole-3-carbaldehyde (CID 130737483) is 4-methyl-2,5-dioxopyrrole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-2,5-dioxopyrrole-3-carbaldehyde?
The canonical SMILES for 4-methyl-2,5-dioxopyrrole-3-carbaldehyde is CC1=C(C=O)C(=O)NC1=O.
What is the InChIKey of 4-methyl-2,5-dioxopyrrole-3-carbaldehyde?
The InChIKey is NEXJRZBJUYPZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c1-3-4(2-8)6(10)7-5(3)9/h2H,1H3,(H,7,9,10).
What are the key properties of 4-methyl-2,5-dioxopyrrole-3-carbaldehyde?
4-methyl-2,5-dioxopyrrole-3-carbaldehyde has a molecular weight of 139.11 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,5-dioxopyrrole-3-carbaldehyde is sourced from PubChem (CID 130737483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).