sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate

C12H8NNaO4 — CID 132577433

IUPACsodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate
SMILESO=CC1=C([O-])C(=O)N(Cc2ccccc2)C1=O.[Na+]
InChIInChI=1S/C12H9NO4.Na/c14-7-9-10(15)12(17)13(11(9)16)6-8-4-2-1-3-5-8;/h1-5,7,15H,6H2;/q;+1/p-1
InChIKeyLMQDFCMYMWMDHW-UHFFFAOYSA-M
MW253.19 g/mol
LogP-3.63
Rot. Bonds3

About sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate

sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate (PubChem CID 132577433) has the molecular formula C12H8NNaO4 and a molecular weight of 253.19 g/mol. Its IUPAC name is sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate.

Molecular Properties

Compound Namesodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate
PubChem CID132577433
Molecular FormulaC12H8NNaO4
Molecular Weight253.19 g/mol
Exact Mass253.04
IUPAC Namesodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate
SMILESO=CC1=C([O-])C(=O)N(Cc2ccccc2)C1=O.[Na+]
InChIInChI=1S/C12H9NO4.Na/c14-7-9-10(15)12(17)13(11(9)16)6-8-4-2-1-3-5-8;/h1-5,7,15H,6H2;/q;+1/p-1
InChIKeyLMQDFCMYMWMDHW-UHFFFAOYSA-M
XLogP-3.63
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2,5-dibenzylpyrrolo[3,4-c]pyrrole-4,6-dione
CID 12958495
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
1-benzyl-3-hydroxypyrrole-2,5-dione
CID 54733254
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
potassium (1,2-dibenzyl-3,5-dioxopyrazolidin-4-ylidene)methanolate
CID 20713346
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
CID 101463222
4-amino-2-benzyl-7-methylisoindole-1,3-dione
CID 176943897
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493

Frequently Asked Questions

What is the IUPAC name of sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate?
The IUPAC name of sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate (CID 132577433) is sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate.
What is the SMILES notation for sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate?
The canonical SMILES for sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate is O=CC1=C([O-])C(=O)N(Cc2ccccc2)C1=O.[Na+].
What is the InChIKey of sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate?
The InChIKey is LMQDFCMYMWMDHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9NO4.Na/c14-7-9-10(15)12(17)13(11(9)16)6-8-4-2-1-3-5-8;/h1-5,7,15H,6H2;/q;+1/p-1.
What are the key properties of sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate?
sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate has a molecular weight of 253.19 g/mol, XLogP of -3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-benzyl-4-formyl-2,5-dioxopyrrol-3-olate is sourced from PubChem (CID 132577433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).