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

C6H13NO2 — CID 88891082

IUPAC3-imino-4-methylpentane-1,2-diol
SMILES[H]/N=C(\C(C)C)C(O)CO
InChIInChI=1S/C6H13NO2/c1-4(2)6(7)5(9)3-8/h4-5,7-9H,3H2,1-2H3/b7-6+
InChIKeyGHLAHALEYGAKHB-VOTSOKGWSA-N
MW131.17 g/mol
LogP0.02
Rot. Bonds3

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

3-imino-4-methylpentane-1,2-diol (PubChem CID 88891082) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is 3-imino-4-methylpentane-1,2-diol.

Molecular Properties

Compound Name3-imino-4-methylpentane-1,2-diol
PubChem CID88891082
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name3-imino-4-methylpentane-1,2-diol
SMILES[H]/N=C(\C(C)C)C(O)CO
InChIInChI=1S/C6H13NO2/c1-4(2)6(7)5(9)3-8/h4-5,7-9H,3H2,1-2H3/b7-6+
InChIKeyGHLAHALEYGAKHB-VOTSOKGWSA-N
XLogP0.02
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.02
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-imino-4-methylpentane-1,2-diol?
The IUPAC name of 3-imino-4-methylpentane-1,2-diol (CID 88891082) is 3-imino-4-methylpentane-1,2-diol.
What is the SMILES notation for 3-imino-4-methylpentane-1,2-diol?
The canonical SMILES for 3-imino-4-methylpentane-1,2-diol is [H]/N=C(\C(C)C)C(O)CO.
What is the InChIKey of 3-imino-4-methylpentane-1,2-diol?
The InChIKey is GHLAHALEYGAKHB-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NO2/c1-4(2)6(7)5(9)3-8/h4-5,7-9H,3H2,1-2H3/b7-6+.
What are the key properties of 3-imino-4-methylpentane-1,2-diol?
3-imino-4-methylpentane-1,2-diol has a molecular weight of 131.17 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-methylpentane-1,2-diol is sourced from PubChem (CID 88891082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).