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

C8H16N2O2 — CID 6857930

IUPAC(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one
SMILESCCN(CC)C/C(=N/O)C(C)=O
InChIInChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3/b9-8-
InChIKeyBBPSIAQBMGMLEX-HJWRWDBZSA-N
MW172.23 g/mol
LogP0.75
Rot. Bonds5

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

(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one (PubChem CID 6857930) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one.

Molecular Properties

Compound Name(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one
PubChem CID6857930
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one
SMILESCCN(CC)C/C(=N/O)C(C)=O
InChIInChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3/b9-8-
InChIKeyBBPSIAQBMGMLEX-HJWRWDBZSA-N
XLogP0.75
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.75
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?
The IUPAC name of (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one (CID 6857930) is (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one.
What is the SMILES notation for (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one?
The canonical SMILES for (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one is CCN(CC)C/C(=N/O)C(C)=O.
What is the InChIKey of (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one?
The InChIKey is BBPSIAQBMGMLEX-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3/b9-8-.
What are the key properties of (3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one?
(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one has a molecular weight of 172.23 g/mol, XLogP of 0.75, 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 is sourced from PubChem (CID 6857930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).