sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C8H7N2NaO3 — CID 122202493

IUPACsodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESO=C([O-])[C@@H]1CCc2nccc(=O)n21.[Na+]
InChIInChI=1S/C8H8N2O3.Na/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7;/h3-5H,1-2H2,(H,12,13);/q;+1/p-1/t5-;/m0./s1
InChIKeyLRRYFHNJQIJOSH-JEDNCBNOSA-M
MW202.14 g/mol
LogP-4.52
Rot. Bonds1

About sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 122202493) has the molecular formula C8H7N2NaO3 and a molecular weight of 202.14 g/mol. Its IUPAC name is sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namesodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID122202493
Molecular FormulaC8H7N2NaO3
Molecular Weight202.14 g/mol
Exact Mass202.04
IUPAC Namesodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESO=C([O-])[C@@H]1CCc2nccc(=O)n21.[Na+]
InChIInChI=1S/C8H8N2O3.Na/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7;/h3-5H,1-2H2,(H,12,13);/q;+1/p-1/t5-;/m0./s1
InChIKeyLRRYFHNJQIJOSH-JEDNCBNOSA-M
XLogP-4.52
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.14
LogP ≤ 5-4.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 122202493) is sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is O=C([O-])[C@@H]1CCc2nccc(=O)n21.[Na+].
What is the InChIKey of sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is LRRYFHNJQIJOSH-JEDNCBNOSA-M. The full InChI is InChI=1S/C8H8N2O3.Na/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7;/h3-5H,1-2H2,(H,12,13);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 202.14 g/mol, XLogP of -4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 122202493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).