(3-oxopyrazolidin-1-yl) hydrogen carbonate

C4H6N2O4 — CID 57266690

IUPAC(3-oxopyrazolidin-1-yl) hydrogen carbonate
SMILESO=C1CCN(OC(=O)O)N1
InChIInChI=1S/C4H6N2O4/c7-3-1-2-6(5-3)10-4(8)9/h1-2H2,(H,5,7)(H,8,9)
InChIKeyAEJBATODQRVTTN-UHFFFAOYSA-N
MW146.10 g/mol
LogP-0.67
Rot. Bonds1

About (3-oxopyrazolidin-1-yl) hydrogen carbonate

(3-oxopyrazolidin-1-yl) hydrogen carbonate (PubChem CID 57266690) has the molecular formula C4H6N2O4 and a molecular weight of 146.10 g/mol. Its IUPAC name is (3-oxopyrazolidin-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-oxopyrazolidin-1-yl) hydrogen carbonate
PubChem CID57266690
Molecular FormulaC4H6N2O4
Molecular Weight146.10 g/mol
Exact Mass146.03
IUPAC Name(3-oxopyrazolidin-1-yl) hydrogen carbonate
SMILESO=C1CCN(OC(=O)O)N1
InChIInChI=1S/C4H6N2O4/c7-3-1-2-6(5-3)10-4(8)9/h1-2H2,(H,5,7)(H,8,9)
InChIKeyAEJBATODQRVTTN-UHFFFAOYSA-N
XLogP-0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-oxopyrazolidin-1-yl) hydrogen carbonate?
The IUPAC name of (3-oxopyrazolidin-1-yl) hydrogen carbonate (CID 57266690) is (3-oxopyrazolidin-1-yl) hydrogen carbonate.
What is the SMILES notation for (3-oxopyrazolidin-1-yl) hydrogen carbonate?
The canonical SMILES for (3-oxopyrazolidin-1-yl) hydrogen carbonate is O=C1CCN(OC(=O)O)N1.
What is the InChIKey of (3-oxopyrazolidin-1-yl) hydrogen carbonate?
The InChIKey is AEJBATODQRVTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O4/c7-3-1-2-6(5-3)10-4(8)9/h1-2H2,(H,5,7)(H,8,9).
What are the key properties of (3-oxopyrazolidin-1-yl) hydrogen carbonate?
(3-oxopyrazolidin-1-yl) hydrogen carbonate has a molecular weight of 146.10 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxopyrazolidin-1-yl) hydrogen carbonate is sourced from PubChem (CID 57266690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).