3-(2-isocyanoethenyl)benzene-1,2-diol

C9H7NO2 — CID 54528466

IUPAC3-(2-isocyanoethenyl)benzene-1,2-diol
SMILES[C-]#[N+]C=Cc1cccc(O)c1O
InChIInChI=1S/C9H7NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-6,11-12H
InChIKeyYUURUFIJCJQCGX-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.99
Rot. Bonds1

About 3-(2-isocyanoethenyl)benzene-1,2-diol

3-(2-isocyanoethenyl)benzene-1,2-diol (PubChem CID 54528466) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-(2-isocyanoethenyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(2-isocyanoethenyl)benzene-1,2-diol
PubChem CID54528466
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-(2-isocyanoethenyl)benzene-1,2-diol
SMILES[C-]#[N+]C=Cc1cccc(O)c1O
InChIInChI=1S/C9H7NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-6,11-12H
InChIKeyYUURUFIJCJQCGX-UHFFFAOYSA-N
XLogP1.99
TPSA44.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethenyl)benzene-1,2-diol?
The IUPAC name of 3-(2-isocyanoethenyl)benzene-1,2-diol (CID 54528466) is 3-(2-isocyanoethenyl)benzene-1,2-diol.
What is the SMILES notation for 3-(2-isocyanoethenyl)benzene-1,2-diol?
The canonical SMILES for 3-(2-isocyanoethenyl)benzene-1,2-diol is [C-]#[N+]C=Cc1cccc(O)c1O.
What is the InChIKey of 3-(2-isocyanoethenyl)benzene-1,2-diol?
The InChIKey is YUURUFIJCJQCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-6,11-12H.
What are the key properties of 3-(2-isocyanoethenyl)benzene-1,2-diol?
3-(2-isocyanoethenyl)benzene-1,2-diol has a molecular weight of 161.16 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethenyl)benzene-1,2-diol is sourced from PubChem (CID 54528466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).