(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride

C8H17ClN2O2 — CID 23332860

IUPAC(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride
SMILESCCN(CC)C/C(=N/O)C(C)=O.Cl
InChIInChI=1S/C8H16N2O2.ClH/c1-4-10(5-2)6-8(9-12)7(3)11;/h12H,4-6H2,1-3H3;1H/b9-8-;
InChIKeyAUUYRAPDBFLAQV-UOQXYWCXSA-N
MW208.69 g/mol
LogP1.17
Rot. Bonds5

About (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride

(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride (PubChem CID 23332860) has the molecular formula C8H17ClN2O2 and a molecular weight of 208.69 g/mol. Its IUPAC name is (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride
PubChem CID23332860
Molecular FormulaC8H17ClN2O2
Molecular Weight208.69 g/mol
Exact Mass208.10
IUPAC Name(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride
SMILESCCN(CC)C/C(=N/O)C(C)=O.Cl
InChIInChI=1S/C8H16N2O2.ClH/c1-4-10(5-2)6-8(9-12)7(3)11;/h12H,4-6H2,1-3H3;1H/b9-8-;
InChIKeyAUUYRAPDBFLAQV-UOQXYWCXSA-N
XLogP1.17
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride?
The IUPAC name of (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride (CID 23332860) is (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride.
What is the SMILES notation for (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride?
The canonical SMILES for (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride is CCN(CC)C/C(=N/O)C(C)=O.Cl.
What is the InChIKey of (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride?
The InChIKey is AUUYRAPDBFLAQV-UOQXYWCXSA-N. The full InChI is InChI=1S/C8H16N2O2.ClH/c1-4-10(5-2)6-8(9-12)7(3)11;/h12H,4-6H2,1-3H3;1H/b9-8-;.
What are the key properties of (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride?
(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride has a molecular weight of 208.69 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride is sourced from PubChem (CID 23332860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).