1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile

C11H13NO — CID 86740278

IUPAC1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(O)CC=CC2=C1CCCC2
InChIInChI=1S/C11H13NO/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11/h3,5,13H,1-2,4,6-7H2
InChIKeyAYBOXNGLORFMKN-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.07
Rot. Bonds

About 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile

1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile (PubChem CID 86740278) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile
PubChem CID86740278
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(O)CC=CC2=C1CCCC2
InChIInChI=1S/C11H13NO/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11/h3,5,13H,1-2,4,6-7H2
InChIKeyAYBOXNGLORFMKN-UHFFFAOYSA-N
XLogP2.07
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile (CID 86740278) is 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile is N#CC1(O)CC=CC2=C1CCCC2.
What is the InChIKey of 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
The InChIKey is AYBOXNGLORFMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11/h3,5,13H,1-2,4,6-7H2.
What are the key properties of 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,6,7,8-tetrahydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 86740278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).