N,3-dihydroxybutan-2-imine oxide

C4H9NO3 — CID 22000494

IUPACN,3-dihydroxybutan-2-imine oxide
SMILESC/C(C(C)O)=[N+](/[O-])O
InChIInChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h4,6H,1-2H3,(H,7,8)
InChIKeyBMMXZASTBJBDSZ-UHFFFAOYSA-N
MW119.12 g/mol
LogP-0.27
Rot. Bonds1

About N,3-dihydroxybutan-2-imine oxide

N,3-dihydroxybutan-2-imine oxide (PubChem CID 22000494) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is N,3-dihydroxybutan-2-imine oxide.

Molecular Properties

Compound NameN,3-dihydroxybutan-2-imine oxide
PubChem CID22000494
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC NameN,3-dihydroxybutan-2-imine oxide
SMILESC/C(C(C)O)=[N+](/[O-])O
InChIInChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h4,6H,1-2H3,(H,7,8)
InChIKeyBMMXZASTBJBDSZ-UHFFFAOYSA-N
XLogP-0.27
TPSA66.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-0.27
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-dihydroxybutan-2-imine oxide?
The IUPAC name of N,3-dihydroxybutan-2-imine oxide (CID 22000494) is N,3-dihydroxybutan-2-imine oxide.
What is the SMILES notation for N,3-dihydroxybutan-2-imine oxide?
The canonical SMILES for N,3-dihydroxybutan-2-imine oxide is C/C(C(C)O)=[N+](/[O-])O.
What is the InChIKey of N,3-dihydroxybutan-2-imine oxide?
The InChIKey is BMMXZASTBJBDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h4,6H,1-2H3,(H,7,8).
What are the key properties of N,3-dihydroxybutan-2-imine oxide?
N,3-dihydroxybutan-2-imine oxide has a molecular weight of 119.12 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dihydroxybutan-2-imine oxide is sourced from PubChem (CID 22000494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).