(3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one

C4H7NO2 — CID 177440866

IUPAC(3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one
SMILES[2H]C([2H])([2H])C(=O)/C(C)=N/O
InChIInChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+/i2D3
InChIKeyFSEUPUDHEBLWJY-ZEKNNAMCSA-N
MW104.12 g/mol
LogP0.43
Rot. Bonds2

About (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one

(3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one (PubChem CID 177440866) has the molecular formula C4H7NO2 and a molecular weight of 104.12 g/mol. Its IUPAC name is (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one.

Molecular Properties

Compound Name(3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one
PubChem CID177440866
Molecular FormulaC4H7NO2
Molecular Weight104.12 g/mol
Exact Mass104.07
IUPAC Name(3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one
SMILES[2H]C([2H])([2H])C(=O)/C(C)=N/O
InChIInChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+/i2D3
InChIKeyFSEUPUDHEBLWJY-ZEKNNAMCSA-N
XLogP0.43
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.12
LogP ≤ 50.43
H-Bond Donors ≤ 51
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 162046175
CID 162046175
carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
CID 175173271
ethane;(2Z)-2-hydroxyiminopropanamide
CID 143459456
2-(3-hydroxyiminobutan-2-ylideneamino)acetic acid
CID 135472003
acetyl 2-hydroxyiminopropanoate
CID 174342286
sodium 3,3,3-trideuterio-2-oxopropanoate
CID 131953163
(NE)-N-[(2Z,4E,5Z)-2,4,5-tris(hydroxyimino)hexan-3-ylidene]hydroxylamine
CID 135897357
ethyl 2-hydroxyiminopropanoate
CID 6399798
(4Z)-4-hydroxyimino-3-oxopentanamide
CID 21312506
ethanol;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
CID 174673280
3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one
CID 131885174
acetic acid;N-butan-2-ylidenehydroxylamine
CID 175319893

Frequently Asked Questions

What is the IUPAC name of (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one?
The IUPAC name of (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one (CID 177440866) is (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one.
What is the SMILES notation for (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one?
The canonical SMILES for (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one is [2H]C([2H])([2H])C(=O)/C(C)=N/O.
What is the InChIKey of (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one?
The InChIKey is FSEUPUDHEBLWJY-ZEKNNAMCSA-N. The full InChI is InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+/i2D3.
What are the key properties of (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one?
(3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one has a molecular weight of 104.12 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trideuterio-3-hydroxyiminobutan-2-one is sourced from PubChem (CID 177440866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).