acetonitrile;benzene-1,2-diol

C8H9NO2 — CID 19897214

IUPACacetonitrile;benzene-1,2-diol
SMILESCC#N.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H3N/c7-5-3-1-2-4-6(5)8;1-2-3/h1-4,7-8H;1H3
InChIKeyLBRSLYLLACJOOD-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.63
Rot. Bonds

About acetonitrile;benzene-1,2-diol

acetonitrile;benzene-1,2-diol (PubChem CID 19897214) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is acetonitrile;benzene-1,2-diol.

Molecular Properties

Compound Nameacetonitrile;benzene-1,2-diol
PubChem CID19897214
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Nameacetonitrile;benzene-1,2-diol
SMILESCC#N.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H3N/c7-5-3-1-2-4-6(5)8;1-2-3/h1-4,7-8H;1H3
InChIKeyLBRSLYLLACJOOD-UHFFFAOYSA-N
XLogP1.63
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzene-1,2-diol?
The IUPAC name of acetonitrile;benzene-1,2-diol (CID 19897214) is acetonitrile;benzene-1,2-diol.
What is the SMILES notation for acetonitrile;benzene-1,2-diol?
The canonical SMILES for acetonitrile;benzene-1,2-diol is CC#N.Oc1ccccc1O.
What is the InChIKey of acetonitrile;benzene-1,2-diol?
The InChIKey is LBRSLYLLACJOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C2H3N/c7-5-3-1-2-4-6(5)8;1-2-3/h1-4,7-8H;1H3.
What are the key properties of acetonitrile;benzene-1,2-diol?
acetonitrile;benzene-1,2-diol has a molecular weight of 151.16 g/mol, XLogP of 1.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzene-1,2-diol is sourced from PubChem (CID 19897214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).