2-iminopentan-3-one;methanol

C6H13NO2 — CID 144635571

IUPAC2-iminopentan-3-one;methanol
SMILESCO.[H]/N=C(\C)C(=O)CC
InChIInChI=1S/C5H9NO.CH4O/c1-3-5(7)4(2)6;1-2/h6H,3H2,1-2H3;2H,1H3/b6-4+;
InChIKeyWUANORNOOBBCIQ-CVDVRWGVSA-N
MW131.17 g/mol
LogP0.61
Rot. Bonds2

About 2-iminopentan-3-one;methanol

2-iminopentan-3-one;methanol (PubChem CID 144635571) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is 2-iminopentan-3-one;methanol.

Molecular Properties

Compound Name2-iminopentan-3-one;methanol
PubChem CID144635571
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name2-iminopentan-3-one;methanol
SMILESCO.[H]/N=C(\C)C(=O)CC
InChIInChI=1S/C5H9NO.CH4O/c1-3-5(7)4(2)6;1-2/h6H,3H2,1-2H3;2H,1H3/b6-4+;
InChIKeyWUANORNOOBBCIQ-CVDVRWGVSA-N
XLogP0.61
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis(cobalt(2+));propanoate;diacetate
CID 173406713
3-iminobutan-2-one;hydrochloride
CID 91594122
1-dimethylphosphanyl-1-iminobutan-2-one
CID 91138970
sodium;hydride;2-iminopropanoic acid;2-methylbutane;propanoic acid
CID 175594507
pentane-2,3-dione;vanadium
CID 157322907
CID 159579687
CID 159579687
europium;pentane-2,3-dione
CID 162017929
neodymium;pentane-2,3-dione
CID 160925961
CID 161186115
CID 161186115
ethylsulfonyl 2-iminopropanoate
CID 174291468
3-imino-4-methylhexan-2-one
CID 174544860
4-methanimidoylhex-4-en-3-one
CID 155692065

Frequently Asked Questions

What is the IUPAC name of 2-iminopentan-3-one;methanol?
The IUPAC name of 2-iminopentan-3-one;methanol (CID 144635571) is 2-iminopentan-3-one;methanol.
What is the SMILES notation for 2-iminopentan-3-one;methanol?
The canonical SMILES for 2-iminopentan-3-one;methanol is CO.[H]/N=C(\C)C(=O)CC.
What is the InChIKey of 2-iminopentan-3-one;methanol?
The InChIKey is WUANORNOOBBCIQ-CVDVRWGVSA-N. The full InChI is InChI=1S/C5H9NO.CH4O/c1-3-5(7)4(2)6;1-2/h6H,3H2,1-2H3;2H,1H3/b6-4+;.
What are the key properties of 2-iminopentan-3-one;methanol?
2-iminopentan-3-one;methanol has a molecular weight of 131.17 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminopentan-3-one;methanol is sourced from PubChem (CID 144635571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).