6-(dihydroxymethyl)naphthalene-2-carbonitrile

C12H9NO2 — CID 20669960

IUPAC6-(dihydroxymethyl)naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(C(O)O)ccc2c1
InChIInChI=1S/C12H9NO2/c13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8/h1-6,12,14-15H
InChIKeyXFZKJQUDHKRSRF-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.69
Rot. Bonds1

About 6-(dihydroxymethyl)naphthalene-2-carbonitrile

6-(dihydroxymethyl)naphthalene-2-carbonitrile (PubChem CID 20669960) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 6-(dihydroxymethyl)naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-(dihydroxymethyl)naphthalene-2-carbonitrile
PubChem CID20669960
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name6-(dihydroxymethyl)naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(C(O)O)ccc2c1
InChIInChI=1S/C12H9NO2/c13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8/h1-6,12,14-15H
InChIKeyXFZKJQUDHKRSRF-UHFFFAOYSA-N
XLogP1.69
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxymethyl)naphthalene-2-carbonitrile?
The IUPAC name of 6-(dihydroxymethyl)naphthalene-2-carbonitrile (CID 20669960) is 6-(dihydroxymethyl)naphthalene-2-carbonitrile.
What is the SMILES notation for 6-(dihydroxymethyl)naphthalene-2-carbonitrile?
The canonical SMILES for 6-(dihydroxymethyl)naphthalene-2-carbonitrile is N#Cc1ccc2cc(C(O)O)ccc2c1.
What is the InChIKey of 6-(dihydroxymethyl)naphthalene-2-carbonitrile?
The InChIKey is XFZKJQUDHKRSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8/h1-6,12,14-15H.
What are the key properties of 6-(dihydroxymethyl)naphthalene-2-carbonitrile?
6-(dihydroxymethyl)naphthalene-2-carbonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxymethyl)naphthalene-2-carbonitrile is sourced from PubChem (CID 20669960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).