2-imino-3-methylbutane-1,4-diol

C5H11NO2 — CID 174502948

IUPAC2-imino-3-methylbutane-1,4-diol
SMILES[H]/N=C(\CO)C(C)CO
InChIInChI=1S/C5H11NO2/c1-4(2-7)5(6)3-8/h4,6-8H,2-3H2,1H3/b6-5+
InChIKeyHSIMJRNNKDMYGX-AATRIKPKSA-N
MW117.15 g/mol
LogP-0.37
Rot. Bonds3

About 2-imino-3-methylbutane-1,4-diol

2-imino-3-methylbutane-1,4-diol (PubChem CID 174502948) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 2-imino-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name2-imino-3-methylbutane-1,4-diol
PubChem CID174502948
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name2-imino-3-methylbutane-1,4-diol
SMILES[H]/N=C(\CO)C(C)CO
InChIInChI=1S/C5H11NO2/c1-4(2-7)5(6)3-8/h4,6-8H,2-3H2,1H3/b6-5+
InChIKeyHSIMJRNNKDMYGX-AATRIKPKSA-N
XLogP-0.37
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.37
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 2-imino-3-methylbutane-1,4-diol?
The IUPAC name of 2-imino-3-methylbutane-1,4-diol (CID 174502948) is 2-imino-3-methylbutane-1,4-diol.
What is the SMILES notation for 2-imino-3-methylbutane-1,4-diol?
The canonical SMILES for 2-imino-3-methylbutane-1,4-diol is [H]/N=C(\CO)C(C)CO.
What is the InChIKey of 2-imino-3-methylbutane-1,4-diol?
The InChIKey is HSIMJRNNKDMYGX-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4(2-7)5(6)3-8/h4,6-8H,2-3H2,1H3/b6-5+.
What are the key properties of 2-imino-3-methylbutane-1,4-diol?
2-imino-3-methylbutane-1,4-diol has a molecular weight of 117.15 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-methylbutane-1,4-diol is sourced from PubChem (CID 174502948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).