4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol

C₉H₁₁NO₂ — CID 150900439

About 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol

4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol (PubChem CID 150900439) has the molecular formula C₉H₁₁NO₂ and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol.

Molecular Properties

• Compound Name: 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol
• PubChem CID: 150900439
• Molecular Formula: C₉H₁₁NO₂
• Molecular Weight: 165.19 g/mol
• Exact Mass: 165.08
• IUPAC Name: 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol
• SMILES: C#CCNC1(O)C=CC(O)=CC1
• InChI: InChI=1S/C9H11NO2/c1-2-7-10-9(12)5-3-8(11)4-6-9/h1,3-5,10-12H,6-7H2
• InChIKey: KZWYIHZDSOPYIX-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	165.19
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol?

The IUPAC name of 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol (CID 150900439) is 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol.

What is the SMILES notation for 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol?

The canonical SMILES for 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol is C#CCNC1(O)C=CC(O)=CC1.

What is the InChIKey of 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol?

The InChIKey is KZWYIHZDSOPYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-7-10-9(12)5-3-8(11)4-6-9/h1,3-5,10-12H,6-7H2.

What are the key properties of 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol?

4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol has a molecular weight of 165.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(prop-2-ynylamino)cyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 150900439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150900439 — identifiers, structure, computed properties (public domain)

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