2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile

C16H17NO — CID 79412199

IUPAC2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1cccc2ccccc12
InChIInChI=1S/C16H17NO/c1-2-6-13(11-17)16(18)15-10-5-8-12-7-3-4-9-14(12)15/h3-5,7-10,13,16,18H,2,6H2,1H3
InChIKeyJQMBDENVBFSXJX-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.81
Rot. Bonds4

About 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile

2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile (PubChem CID 79412199) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile.

Molecular Properties

Compound Name2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile
PubChem CID79412199
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1cccc2ccccc12
InChIInChI=1S/C16H17NO/c1-2-6-13(11-17)16(18)15-10-5-8-12-7-3-4-9-14(12)15/h3-5,7-10,13,16,18H,2,6H2,1H3
InChIKeyJQMBDENVBFSXJX-UHFFFAOYSA-N
XLogP3.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
(2S,3R)-3-hydroxy-2-naphthalen-1-yl-3-phenylpropanenitrile
CID 102509565
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
2,2-dichloro-1-naphthalen-1-ylethanol
CID 164892097
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile?
The IUPAC name of 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile (CID 79412199) is 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile.
What is the SMILES notation for 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile?
The canonical SMILES for 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile is CCCC(C#N)C(O)c1cccc2ccccc12.
What is the InChIKey of 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile?
The InChIKey is JQMBDENVBFSXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-2-6-13(11-17)16(18)15-10-5-8-12-7-3-4-9-14(12)15/h3-5,7-10,13,16,18H,2,6H2,1H3.
What are the key properties of 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile?
2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile has a molecular weight of 239.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile is sourced from PubChem (CID 79412199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).