5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile

C12H13NO — CID 102408738

IUPAC5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile
SMILESCC1(O)CCCc2cc(C#N)ccc21
InChIInChI=1S/C12H13NO/c1-12(14)6-2-3-10-7-9(8-13)4-5-11(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyXUBFOHAFWIXBQH-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.10
Rot. Bonds

About 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile

5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile (PubChem CID 102408738) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile
PubChem CID102408738
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile
SMILESCC1(O)CCCc2cc(C#N)ccc21
InChIInChI=1S/C12H13NO/c1-12(14)6-2-3-10-7-9(8-13)4-5-11(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyXUBFOHAFWIXBQH-UHFFFAOYSA-N
XLogP2.10
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile?
The IUPAC name of 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile (CID 102408738) is 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile.
What is the SMILES notation for 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile?
The canonical SMILES for 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile is CC1(O)CCCc2cc(C#N)ccc21.
What is the InChIKey of 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile?
The InChIKey is XUBFOHAFWIXBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-12(14)6-2-3-10-7-9(8-13)4-5-11(10)12/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile?
5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile is sourced from PubChem (CID 102408738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).