methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate

C6H7NO4 — CID 123978690

IUPACmethyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC(=O)N1C(=O)C=CC1O
InChIInChI=1S/C6H7NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-4,8H,1H3
InChIKeyNJUIEGYZLQCJPO-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.53
Rot. Bonds

About methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate

methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 123978690) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID123978690
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Namemethyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC(=O)N1C(=O)C=CC1O
InChIInChI=1S/C6H7NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-4,8H,1H3
InChIKeyNJUIEGYZLQCJPO-UHFFFAOYSA-N
XLogP-0.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate (CID 123978690) is methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate is COC(=O)N1C(=O)C=CC1O.
What is the InChIKey of methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is NJUIEGYZLQCJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-4,8H,1H3.
What are the key properties of methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 157.12 g/mol, XLogP of -0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 123978690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).