4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile

C17H17NO2 — CID 79136500

IUPAC4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2cccc3ccccc23)CCOCC1
InChIInChI=1S/C17H17NO2/c18-12-17(8-10-20-11-9-17)16(19)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,16,19H,8-11H2
InChIKeyYZRBBYDHZXYVLY-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.19
Rot. Bonds2

About 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile

4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile (PubChem CID 79136500) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile
PubChem CID79136500
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2cccc3ccccc23)CCOCC1
InChIInChI=1S/C17H17NO2/c18-12-17(8-10-20-11-9-17)16(19)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,16,19H,8-11H2
InChIKeyYZRBBYDHZXYVLY-UHFFFAOYSA-N
XLogP3.19
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
(4-ethoxyoxan-4-yl)-naphthalen-1-ylmethanol
CID 116754309
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79137320
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile
CID 103348706
4-[hydroxy(imidazo[1,2-a]pyridin-2-yl)methyl]oxane-4-carbonitrile
CID 79126530
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549
1-[hydroxy(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 103451980
4-[(4-chloro-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79131998
4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 81441779
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile (CID 79136500) is 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile is N#CC1(C(O)c2cccc3ccccc23)CCOCC1.
What is the InChIKey of 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile?
The InChIKey is YZRBBYDHZXYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c18-12-17(8-10-20-11-9-17)16(19)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,16,19H,8-11H2.
What are the key properties of 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile?
4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 79136500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).