3-iminobutane-1,2-diol

C4H9NO2 — CID 88890968

IUPAC3-iminobutane-1,2-diol
SMILES[H]/N=C(\C)C(O)CO
InChIInChI=1S/C4H9NO2/c1-3(5)4(7)2-6/h4-7H,2H2,1H3/b5-3+
InChIKeySNIWPEYGLIAUNP-HWKANZROSA-N
MW103.12 g/mol
LogP-0.62
Rot. Bonds2

About 3-iminobutane-1,2-diol

3-iminobutane-1,2-diol (PubChem CID 88890968) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is 3-iminobutane-1,2-diol.

Molecular Properties

Compound Name3-iminobutane-1,2-diol
PubChem CID88890968
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name3-iminobutane-1,2-diol
SMILES[H]/N=C(\C)C(O)CO
InChIInChI=1S/C4H9NO2/c1-3(5)4(7)2-6/h4-7H,2H2,1H3/b5-3+
InChIKeySNIWPEYGLIAUNP-HWKANZROSA-N
XLogP-0.62
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminobutane-1,2-diol?
The IUPAC name of 3-iminobutane-1,2-diol (CID 88890968) is 3-iminobutane-1,2-diol.
What is the SMILES notation for 3-iminobutane-1,2-diol?
The canonical SMILES for 3-iminobutane-1,2-diol is [H]/N=C(\C)C(O)CO.
What is the InChIKey of 3-iminobutane-1,2-diol?
The InChIKey is SNIWPEYGLIAUNP-HWKANZROSA-N. The full InChI is InChI=1S/C4H9NO2/c1-3(5)4(7)2-6/h4-7H,2H2,1H3/b5-3+.
What are the key properties of 3-iminobutane-1,2-diol?
3-iminobutane-1,2-diol has a molecular weight of 103.12 g/mol, XLogP of -0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobutane-1,2-diol is sourced from PubChem (CID 88890968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).