N,3-dihydroxy-3-oxopropan-1-imine oxide

C3H5NO4 — CID 6857357

IUPACN,3-dihydroxy-3-oxopropan-1-imine oxide
SMILESO=C(O)C/C=[N+](/[O-])O
InChIInChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)
InChIKeyDCSLGQYKPBZRHI-UHFFFAOYSA-N
MW119.08 g/mol
LogP-0.57
Rot. Bonds2

About N,3-dihydroxy-3-oxopropan-1-imine oxide

N,3-dihydroxy-3-oxopropan-1-imine oxide (PubChem CID 6857357) has the molecular formula C3H5NO4 and a molecular weight of 119.08 g/mol. Its IUPAC name is N,3-dihydroxy-3-oxopropan-1-imine oxide.

Molecular Properties

Compound NameN,3-dihydroxy-3-oxopropan-1-imine oxide
PubChem CID6857357
Molecular FormulaC3H5NO4
Molecular Weight119.08 g/mol
Exact Mass119.02
IUPAC NameN,3-dihydroxy-3-oxopropan-1-imine oxide
SMILESO=C(O)C/C=[N+](/[O-])O
InChIInChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)
InChIKeyDCSLGQYKPBZRHI-UHFFFAOYSA-N
XLogP-0.57
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.08
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dihydroxy-3-oxopropan-1-imine oxide?
The IUPAC name of N,3-dihydroxy-3-oxopropan-1-imine oxide (CID 6857357) is N,3-dihydroxy-3-oxopropan-1-imine oxide.
What is the SMILES notation for N,3-dihydroxy-3-oxopropan-1-imine oxide?
The canonical SMILES for N,3-dihydroxy-3-oxopropan-1-imine oxide is O=C(O)C/C=[N+](/[O-])O.
What is the InChIKey of N,3-dihydroxy-3-oxopropan-1-imine oxide?
The InChIKey is DCSLGQYKPBZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8).
What are the key properties of N,3-dihydroxy-3-oxopropan-1-imine oxide?
N,3-dihydroxy-3-oxopropan-1-imine oxide has a molecular weight of 119.08 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dihydroxy-3-oxopropan-1-imine oxide is sourced from PubChem (CID 6857357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).