2-[(E)-2-isocyanoethenyl]benzene-1,4-diol

C9H7NO2 — CID 5388136

IUPAC2-[(E)-2-isocyanoethenyl]benzene-1,4-diol
SMILES[C-]#[N+]/C=C/c1cc(O)ccc1O
InChIInChI=1S/C9H7NO2/c1-10-5-4-7-6-8(11)2-3-9(7)12/h2-6,11-12H/b5-4+
InChIKeyABVUUDRCDTZFOJ-SNAWJCMRSA-N
MW161.16 g/mol
LogP1.99
Rot. Bonds1

About 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol

2-[(E)-2-isocyanoethenyl]benzene-1,4-diol (PubChem CID 5388136) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-2-isocyanoethenyl]benzene-1,4-diol
PubChem CID5388136
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-[(E)-2-isocyanoethenyl]benzene-1,4-diol
SMILES[C-]#[N+]/C=C/c1cc(O)ccc1O
InChIInChI=1S/C9H7NO2/c1-10-5-4-7-6-8(11)2-3-9(7)12/h2-6,11-12H/b5-4+
InChIKeyABVUUDRCDTZFOJ-SNAWJCMRSA-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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol (CID 5388136) is 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol is [C-]#[N+]/C=C/c1cc(O)ccc1O.
What is the InChIKey of 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol?
The InChIKey is ABVUUDRCDTZFOJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-5-4-7-6-8(11)2-3-9(7)12/h2-6,11-12H/b5-4+.
What are the key properties of 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol?
2-[(E)-2-isocyanoethenyl]benzene-1,4-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 2-[(E)-2-isocyanoethenyl]benzene-1,4-diol is sourced from PubChem (CID 5388136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).