2-(prop-2-ynylideneamino)benzene-1,4-diol

C9H7NO2 — CID 90704505

IUPAC2-(prop-2-ynylideneamino)benzene-1,4-diol
SMILESC#C/C=N/c1cc(O)ccc1O
InChIInChI=1S/C9H7NO2/c1-2-5-10-8-6-7(11)3-4-9(8)12/h1,3-6,11-12H/b10-5+
InChIKeyIBBYBLZUXIFVHH-BJMVGYQFSA-N
MW161.16 g/mol
LogP1.43
Rot. Bonds1

About 2-(prop-2-ynylideneamino)benzene-1,4-diol

2-(prop-2-ynylideneamino)benzene-1,4-diol (PubChem CID 90704505) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(prop-2-ynylideneamino)benzene-1,4-diol.

Molecular Properties

Compound Name2-(prop-2-ynylideneamino)benzene-1,4-diol
PubChem CID90704505
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-(prop-2-ynylideneamino)benzene-1,4-diol
SMILESC#C/C=N/c1cc(O)ccc1O
InChIInChI=1S/C9H7NO2/c1-2-5-10-8-6-7(11)3-4-9(8)12/h1,3-6,11-12H/b10-5+
InChIKeyIBBYBLZUXIFVHH-BJMVGYQFSA-N
XLogP1.43
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-ynylideneamino)benzene-1,4-diol?
The IUPAC name of 2-(prop-2-ynylideneamino)benzene-1,4-diol (CID 90704505) is 2-(prop-2-ynylideneamino)benzene-1,4-diol.
What is the SMILES notation for 2-(prop-2-ynylideneamino)benzene-1,4-diol?
The canonical SMILES for 2-(prop-2-ynylideneamino)benzene-1,4-diol is C#C/C=N/c1cc(O)ccc1O.
What is the InChIKey of 2-(prop-2-ynylideneamino)benzene-1,4-diol?
The InChIKey is IBBYBLZUXIFVHH-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H7NO2/c1-2-5-10-8-6-7(11)3-4-9(8)12/h1,3-6,11-12H/b10-5+.
What are the key properties of 2-(prop-2-ynylideneamino)benzene-1,4-diol?
2-(prop-2-ynylideneamino)benzene-1,4-diol has a molecular weight of 161.16 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylideneamino)benzene-1,4-diol is sourced from PubChem (CID 90704505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).