5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol

C10H13NO2 — CID 142338987

IUPAC5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
SMILESC#CNCCC1C=CC(O)=C(O)C1
InChIInChI=1S/C10H13NO2/c1-2-11-6-5-8-3-4-9(12)10(13)7-8/h1,3-4,8,11-13H,5-7H2
InChIKeyHUDJCYFDMXTYOU-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.46
Rot. Bonds3

About 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol

5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol (PubChem CID 142338987) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol.

Molecular Properties

Compound Name5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
PubChem CID142338987
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
SMILESC#CNCCC1C=CC(O)=C(O)C1
InChIInChI=1S/C10H13NO2/c1-2-11-6-5-8-3-4-9(12)10(13)7-8/h1,3-4,8,11-13H,5-7H2
InChIKeyHUDJCYFDMXTYOU-UHFFFAOYSA-N
XLogP1.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
The IUPAC name of 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol (CID 142338987) is 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol.
What is the SMILES notation for 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
The canonical SMILES for 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol is C#CNCCC1C=CC(O)=C(O)C1.
What is the InChIKey of 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
The InChIKey is HUDJCYFDMXTYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-11-6-5-8-3-4-9(12)10(13)7-8/h1,3-4,8,11-13H,5-7H2.
What are the key properties of 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol?
5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol has a molecular weight of 179.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethynylamino)ethyl]cyclohexa-1,3-diene-1,2-diol is sourced from PubChem (CID 142338987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).