(2-prop-2-ynoxyphenyl)methylideneoxidanium

C10H9O2+ — CID 134841021

IUPAC(2-prop-2-ynoxyphenyl)methylideneoxidanium
SMILES[H]/[O+]=C/c1ccccc1OCC#C
InChIInChI=1S/C10H8O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6,8H,7H2/p+1
InChIKeyPEERMPFPCWSJLC-UHFFFAOYSA-O
MW161.18 g/mol
LogP1.22
Rot. Bonds3

About (2-prop-2-ynoxyphenyl)methylideneoxidanium

(2-prop-2-ynoxyphenyl)methylideneoxidanium (PubChem CID 134841021) has the molecular formula C10H9O2+ and a molecular weight of 161.18 g/mol. Its IUPAC name is (2-prop-2-ynoxyphenyl)methylideneoxidanium.

Molecular Properties

Compound Name(2-prop-2-ynoxyphenyl)methylideneoxidanium
PubChem CID134841021
Molecular FormulaC10H9O2+
Molecular Weight161.18 g/mol
Exact Mass161.06
IUPAC Name(2-prop-2-ynoxyphenyl)methylideneoxidanium
SMILES[H]/[O+]=C/c1ccccc1OCC#C
InChIInChI=1S/C10H8O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6,8H,7H2/p+1
InChIKeyPEERMPFPCWSJLC-UHFFFAOYSA-O
XLogP1.22
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-prop-2-ynoxyphenyl)methylideneoxidanium?
The IUPAC name of (2-prop-2-ynoxyphenyl)methylideneoxidanium (CID 134841021) is (2-prop-2-ynoxyphenyl)methylideneoxidanium.
What is the SMILES notation for (2-prop-2-ynoxyphenyl)methylideneoxidanium?
The canonical SMILES for (2-prop-2-ynoxyphenyl)methylideneoxidanium is [H]/[O+]=C/c1ccccc1OCC#C.
What is the InChIKey of (2-prop-2-ynoxyphenyl)methylideneoxidanium?
The InChIKey is PEERMPFPCWSJLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6,8H,7H2/p+1.
What are the key properties of (2-prop-2-ynoxyphenyl)methylideneoxidanium?
(2-prop-2-ynoxyphenyl)methylideneoxidanium has a molecular weight of 161.18 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-ynoxyphenyl)methylideneoxidanium is sourced from PubChem (CID 134841021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).