3-iminobutan-2-one;hydrochloride

C4H8ClNO — CID 91594122

IUPAC3-iminobutan-2-one;hydrochloride
SMILESCl.[H]/N=C(\C)C(C)=O
InChIInChI=1S/C4H7NO.ClH/c1-3(5)4(2)6;/h5H,1-2H3;1H/b5-3+;
InChIKeyYUOPFXUXUJBYCV-WGCWOXMQSA-N
MW121.57 g/mol
LogP1.04
Rot. Bonds1

About 3-iminobutan-2-one;hydrochloride

3-iminobutan-2-one;hydrochloride (PubChem CID 91594122) has the molecular formula C4H8ClNO and a molecular weight of 121.57 g/mol. Its IUPAC name is 3-iminobutan-2-one;hydrochloride.

Molecular Properties

Compound Name3-iminobutan-2-one;hydrochloride
PubChem CID91594122
Molecular FormulaC4H8ClNO
Molecular Weight121.57 g/mol
Exact Mass121.03
IUPAC Name3-iminobutan-2-one;hydrochloride
SMILESCl.[H]/N=C(\C)C(C)=O
InChIInChI=1S/C4H7NO.ClH/c1-3(5)4(2)6;/h5H,1-2H3;1H/b5-3+;
InChIKeyYUOPFXUXUJBYCV-WGCWOXMQSA-N
XLogP1.04
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.57
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-iminobutan-2-one;hydrochloride?
The IUPAC name of 3-iminobutan-2-one;hydrochloride (CID 91594122) is 3-iminobutan-2-one;hydrochloride.
What is the SMILES notation for 3-iminobutan-2-one;hydrochloride?
The canonical SMILES for 3-iminobutan-2-one;hydrochloride is Cl.[H]/N=C(\C)C(C)=O.
What is the InChIKey of 3-iminobutan-2-one;hydrochloride?
The InChIKey is YUOPFXUXUJBYCV-WGCWOXMQSA-N. The full InChI is InChI=1S/C4H7NO.ClH/c1-3(5)4(2)6;/h5H,1-2H3;1H/b5-3+;.
What are the key properties of 3-iminobutan-2-one;hydrochloride?
3-iminobutan-2-one;hydrochloride has a molecular weight of 121.57 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobutan-2-one;hydrochloride is sourced from PubChem (CID 91594122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).