2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

C17H16N2O — CID 79136304

IUPAC2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(C(O)c2ccncc2)CCc2ccccc2C1
InChIInChI=1S/C17H16N2O/c18-12-17(16(20)14-6-9-19-10-7-14)8-5-13-3-1-2-4-15(13)11-17/h1-4,6-7,9-10,16,20H,5,8,11H2
InChIKeyRSCWSUNMYQWSAF-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.81
Rot. Bonds2

About 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 79136304) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID79136304
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(C(O)c2ccncc2)CCc2ccccc2C1
InChIInChI=1S/C17H16N2O/c18-12-17(16(20)14-6-9-19-10-7-14)8-5-13-3-1-2-4-15(13)11-17/h1-4,6-7,9-10,16,20H,5,8,11H2
InChIKeyRSCWSUNMYQWSAF-UHFFFAOYSA-N
XLogP2.81
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 79136304) is 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(C(O)c2ccncc2)CCc2ccccc2C1.
What is the InChIKey of 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is RSCWSUNMYQWSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c18-12-17(16(20)14-6-9-19-10-7-14)8-5-13-3-1-2-4-15(13)11-17/h1-4,6-7,9-10,16,20H,5,8,11H2.
What are the key properties of 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 79136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).