2-iminobutane-1,1,1,4-tetrol

C4H9NO4 — CID 23221843

IUPAC2-iminobutane-1,1,1,4-tetrol
SMILES[H]/N=C(\CCO)C(O)(O)O
InChIInChI=1S/C4H9NO4/c5-3(1-2-6)4(7,8)9/h5-9H,1-2H2/b5-3+
InChIKeyIWJWIZZTTUSSEM-HWKANZROSA-N
MW135.12 g/mol
LogP-1.98
Rot. Bonds3

About 2-iminobutane-1,1,1,4-tetrol

2-iminobutane-1,1,1,4-tetrol (PubChem CID 23221843) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 2-iminobutane-1,1,1,4-tetrol.

Molecular Properties

Compound Name2-iminobutane-1,1,1,4-tetrol
PubChem CID23221843
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name2-iminobutane-1,1,1,4-tetrol
SMILES[H]/N=C(\CCO)C(O)(O)O
InChIInChI=1S/C4H9NO4/c5-3(1-2-6)4(7,8)9/h5-9H,1-2H2/b5-3+
InChIKeyIWJWIZZTTUSSEM-HWKANZROSA-N
XLogP-1.98
TPSA104.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-hydroxy-3-iminobutanimidate
CID 89089219
2-Iminobutan-1-ol
CID 140782986

Frequently Asked Questions

What is the IUPAC name of 2-iminobutane-1,1,1,4-tetrol?
The IUPAC name of 2-iminobutane-1,1,1,4-tetrol (CID 23221843) is 2-iminobutane-1,1,1,4-tetrol.
What is the SMILES notation for 2-iminobutane-1,1,1,4-tetrol?
The canonical SMILES for 2-iminobutane-1,1,1,4-tetrol is [H]/N=C(\CCO)C(O)(O)O.
What is the InChIKey of 2-iminobutane-1,1,1,4-tetrol?
The InChIKey is IWJWIZZTTUSSEM-HWKANZROSA-N. The full InChI is InChI=1S/C4H9NO4/c5-3(1-2-6)4(7,8)9/h5-9H,1-2H2/b5-3+.
What are the key properties of 2-iminobutane-1,1,1,4-tetrol?
2-iminobutane-1,1,1,4-tetrol has a molecular weight of 135.12 g/mol, XLogP of -1.98, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminobutane-1,1,1,4-tetrol is sourced from PubChem (CID 23221843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).