sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate

C5H6NNaO3 — CID 101314977

IUPACsodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate
SMILESO=C(O)C1CCC([O-])=N1.[Na+]
InChIInChI=1S/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyCRPCXAMJWCDHFM-UHFFFAOYSA-M
MW151.10 g/mol
LogP-4.00
Rot. Bonds1

About sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate

sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate (PubChem CID 101314977) has the molecular formula C5H6NNaO3 and a molecular weight of 151.10 g/mol. Its IUPAC name is sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate.

Molecular Properties

Compound Namesodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate
PubChem CID101314977
Molecular FormulaC5H6NNaO3
Molecular Weight151.10 g/mol
Exact Mass151.02
IUPAC Namesodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate
SMILESO=C(O)C1CCC([O-])=N1.[Na+]
InChIInChI=1S/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyCRPCXAMJWCDHFM-UHFFFAOYSA-M
XLogP-4.00
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.10
LogP ≤ 5-4.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate?
The IUPAC name of sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate (CID 101314977) is sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate.
What is the SMILES notation for sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate?
The canonical SMILES for sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate is O=C(O)C1CCC([O-])=N1.[Na+].
What is the InChIKey of sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate?
The InChIKey is CRPCXAMJWCDHFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate?
sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate has a molecular weight of 151.10 g/mol, XLogP of -4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-3,4-dihydro-2H-pyrrol-5-olate is sourced from PubChem (CID 101314977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).