N,2-dihydroxybutan-1-imine oxide

C4H9NO3 — CID 22000526

IUPACN,2-dihydroxybutan-1-imine oxide
SMILESCCC(O)/C=[N+](/[O-])O
InChIInChI=1S/C4H9NO3/c1-2-4(6)3-5(7)8/h3-4,6H,2H2,1H3,(H,7,8)
InChIKeySNDVBBOFNOWENM-UHFFFAOYSA-N
MW119.12 g/mol
LogP-0.27
Rot. Bonds2

About N,2-dihydroxybutan-1-imine oxide

N,2-dihydroxybutan-1-imine oxide (PubChem CID 22000526) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is N,2-dihydroxybutan-1-imine oxide.

Molecular Properties

Compound NameN,2-dihydroxybutan-1-imine oxide
PubChem CID22000526
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC NameN,2-dihydroxybutan-1-imine oxide
SMILESCCC(O)/C=[N+](/[O-])O
InChIInChI=1S/C4H9NO3/c1-2-4(6)3-5(7)8/h3-4,6H,2H2,1H3,(H,7,8)
InChIKeySNDVBBOFNOWENM-UHFFFAOYSA-N
XLogP-0.27
TPSA66.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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,2-dihydroxybutan-1-imine oxide?
The IUPAC name of N,2-dihydroxybutan-1-imine oxide (CID 22000526) is N,2-dihydroxybutan-1-imine oxide.
What is the SMILES notation for N,2-dihydroxybutan-1-imine oxide?
The canonical SMILES for N,2-dihydroxybutan-1-imine oxide is CCC(O)/C=[N+](/[O-])O.
What is the InChIKey of N,2-dihydroxybutan-1-imine oxide?
The InChIKey is SNDVBBOFNOWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-2-4(6)3-5(7)8/h3-4,6H,2H2,1H3,(H,7,8).
What are the key properties of N,2-dihydroxybutan-1-imine oxide?
N,2-dihydroxybutan-1-imine oxide has a molecular weight of 119.12 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dihydroxybutan-1-imine oxide is sourced from PubChem (CID 22000526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).