[2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium

C10H10NO3+ — CID 144946267

IUPAC[2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium
SMILESO=[NH+]c1ccccc1OCC#CCO
InChIInChI=1S/C10H9NO3/c12-7-3-4-8-14-10-6-2-1-5-9(10)11-13/h1-2,5-6,12H,7-8H2/p+1
InChIKeyPPWVULBQUMCPIV-UHFFFAOYSA-O
MW192.19 g/mol
LogP-0.46
Rot. Bonds3

About [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium

[2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium (PubChem CID 144946267) has the molecular formula C10H10NO3+ and a molecular weight of 192.19 g/mol. Its IUPAC name is [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium.

Molecular Properties

Compound Name[2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium
PubChem CID144946267
Molecular FormulaC10H10NO3+
Molecular Weight192.19 g/mol
Exact Mass192.07
IUPAC Name[2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium
SMILESO=[NH+]c1ccccc1OCC#CCO
InChIInChI=1S/C10H9NO3/c12-7-3-4-8-14-10-6-2-1-5-9(10)11-13/h1-2,5-6,12H,7-8H2/p+1
InChIKeyPPWVULBQUMCPIV-UHFFFAOYSA-O
XLogP-0.46
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-1-yloxybut-2-yn-1-ol
CID 123667335
[2-(2-bromoethoxy)phenyl]-oxoazanium
CID 140662242
10-(2-bromophenoxy)deca-2,5,8-triyn-1-ol
CID 70449454
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,2-dimethylpropanamide
CID 90574385
2-hexadec-2-ynoxybenzoic acid
CID 139706146
2-(2-but-2-ynoxyphenyl)ethanol
CID 107258140
1-prop-2-ynoxy-2-[6-(2-prop-2-ynoxyphenoxy)hexa-2,4-diynoxy]benzene
CID 11089987
2-but-2-ynoxybenzamide
CID 177469094
1-(2-but-2-ynoxyphenyl)propan-1-one
CID 62312337
2-[2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107713342
4-(4-aminophenoxy)but-2-yn-1-ol;hydrochloride
CID 71386289

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium?
The IUPAC name of [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium (CID 144946267) is [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium.
What is the SMILES notation for [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium?
The canonical SMILES for [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium is O=[NH+]c1ccccc1OCC#CCO.
What is the InChIKey of [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium?
The InChIKey is PPWVULBQUMCPIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9NO3/c12-7-3-4-8-14-10-6-2-1-5-9(10)11-13/h1-2,5-6,12H,7-8H2/p+1.
What are the key properties of [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium?
[2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium has a molecular weight of 192.19 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium is sourced from PubChem (CID 144946267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).