1,3-Bis(hydroxyimino)propan-2-one

C3H4N2O3 — CID 6399789

IUPAC1,3-bis(hydroxyimino)propan-2-one
SMILESC(=NO)C(=O)C=NO
InChIInChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H
InChIKeyISKCMAJAPALGKY-UHFFFAOYSA-N
MW116.08 g/mol
LogP0.60
Rot. Bonds2

About 1,3-Bis(hydroxyimino)propan-2-one

1,3-Bis(hydroxyimino)propan-2-one (PubChem CID 6399789) has the molecular formula C3H4N2O3 and a molecular weight of 116.08 g/mol. Its IUPAC name is 1,3-bis(hydroxyimino)propan-2-one.

Molecular Properties

Compound Name1,3-Bis(hydroxyimino)propan-2-one
PubChem CID6399789
Molecular FormulaC3H4N2O3
Molecular Weight116.08 g/mol
Exact Mass116.02
IUPAC Name1,3-bis(hydroxyimino)propan-2-one
SMILESC(=NO)C(=O)C=NO
InChIInChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H
InChIKeyISKCMAJAPALGKY-UHFFFAOYSA-N
XLogP0.60
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity114

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.08
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3-Bis(hydroxyimino)propan-2-one?
The IUPAC name of 1,3-Bis(hydroxyimino)propan-2-one (CID 6399789) is 1,3-bis(hydroxyimino)propan-2-one.
What is the SMILES notation for 1,3-Bis(hydroxyimino)propan-2-one?
The canonical SMILES for 1,3-Bis(hydroxyimino)propan-2-one is C(=NO)C(=O)C=NO.
What is the InChIKey of 1,3-Bis(hydroxyimino)propan-2-one?
The InChIKey is ISKCMAJAPALGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H.
What are the key properties of 1,3-Bis(hydroxyimino)propan-2-one?
1,3-Bis(hydroxyimino)propan-2-one has a molecular weight of 116.08 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Bis(hydroxyimino)propan-2-one is sourced from PubChem (CID 6399789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).