(Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial

C9H7NO4 — CID 19776312

IUPAC(Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial
SMILESO=C/C=C(\C=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H7NO4/c11-4-3-7(6-12)5-10-8(13)1-2-9(10)14/h1-4,6H,5H2/b7-3-
InChIKeySIKMDSJSOOSMLG-CLTKARDFSA-N
MW193.16 g/mol
LogP-0.76
Rot. Bonds4

About (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial

(Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial (PubChem CID 19776312) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial.

Molecular Properties

Compound Name(Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial
PubChem CID19776312
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial
SMILESO=C/C=C(\C=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H7NO4/c11-4-3-7(6-12)5-10-8(13)1-2-9(10)14/h1-4,6H,5H2/b7-3-
InChIKeySIKMDSJSOOSMLG-CLTKARDFSA-N
XLogP-0.76
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial?
The IUPAC name of (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial (CID 19776312) is (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial.
What is the SMILES notation for (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial?
The canonical SMILES for (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial is O=C/C=C(\C=O)CN1C(=O)C=CC1=O.
What is the InChIKey of (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial?
The InChIKey is SIKMDSJSOOSMLG-CLTKARDFSA-N. The full InChI is InChI=1S/C9H7NO4/c11-4-3-7(6-12)5-10-8(13)1-2-9(10)14/h1-4,6H,5H2/b7-3-.
What are the key properties of (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial?
(Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial has a molecular weight of 193.16 g/mol, XLogP of -0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial is sourced from PubChem (CID 19776312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).