2-ethyl-N-hydroxybut-3-ynimidoyl chloride

C6H8ClNO — CID 175535486

IUPAC2-ethyl-N-hydroxybut-3-ynimidoyl chloride
SMILESC#CC(CC)C(Cl)=NO
InChIInChI=1S/C6H8ClNO/c1-3-5(4-2)6(7)8-9/h1,5,9H,4H2,2H3
InChIKeySBUMXBMTEOUDBD-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.67
Rot. Bonds2

About 2-ethyl-N-hydroxybut-3-ynimidoyl chloride

2-ethyl-N-hydroxybut-3-ynimidoyl chloride (PubChem CID 175535486) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 2-ethyl-N-hydroxybut-3-ynimidoyl chloride.

Molecular Properties

Compound Name2-ethyl-N-hydroxybut-3-ynimidoyl chloride
PubChem CID175535486
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name2-ethyl-N-hydroxybut-3-ynimidoyl chloride
SMILESC#CC(CC)C(Cl)=NO
InChIInChI=1S/C6H8ClNO/c1-3-5(4-2)6(7)8-9/h1,5,9H,4H2,2H3
InChIKeySBUMXBMTEOUDBD-UHFFFAOYSA-N
XLogP1.67
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-hydroxybutanimidoyl chloride
CID 72760486
(1Z,2S)-N-hydroxy-2,3-dimethylbutanimidoyl chloride
CID 122577405
N'-hydroxy-3-(prop-2-ynylamino)pentanimidamide
CID 77026270
2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide
CID 106230925
4-methylhex-1-yn-3-ol
CID 64914374
2-amino-N'-hydroxybutanimidamide
CID 14024494
(1E,2E)-N,N'-dihydroxyethanediimidoyl dichloride
CID 135507761
3-ethyl-4-methylpent-1-yne
CID 15093812
3-fluoropent-1-yne
CID 91592004
3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide
CID 104921681
2,2-diethoxy-N'-hydroxyethanimidamide
CID 40607073
N-hydroxy-2-phenylpropanimidoyl chloride
CID 75091043

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-hydroxybut-3-ynimidoyl chloride?
The IUPAC name of 2-ethyl-N-hydroxybut-3-ynimidoyl chloride (CID 175535486) is 2-ethyl-N-hydroxybut-3-ynimidoyl chloride.
What is the SMILES notation for 2-ethyl-N-hydroxybut-3-ynimidoyl chloride?
The canonical SMILES for 2-ethyl-N-hydroxybut-3-ynimidoyl chloride is C#CC(CC)C(Cl)=NO.
What is the InChIKey of 2-ethyl-N-hydroxybut-3-ynimidoyl chloride?
The InChIKey is SBUMXBMTEOUDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c1-3-5(4-2)6(7)8-9/h1,5,9H,4H2,2H3.
What are the key properties of 2-ethyl-N-hydroxybut-3-ynimidoyl chloride?
2-ethyl-N-hydroxybut-3-ynimidoyl chloride has a molecular weight of 145.59 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-hydroxybut-3-ynimidoyl chloride is sourced from PubChem (CID 175535486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).