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

C17H21NO2 — CID 79132573

IUPAC2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(C(O)C2CCOCC2)CCc2ccccc2C1
InChIInChI=1S/C17H21NO2/c18-12-17(16(19)14-6-9-20-10-7-14)8-5-13-3-1-2-4-15(13)11-17/h1-4,14,16,19H,5-11H2
InChIKeyWEGGAMOFTQFPKD-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.47
Rot. Bonds2

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

2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 79132573) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID79132573
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(C(O)C2CCOCC2)CCc2ccccc2C1
InChIInChI=1S/C17H21NO2/c18-12-17(16(19)14-6-9-20-10-7-14)8-5-13-3-1-2-4-15(13)11-17/h1-4,14,16,19H,5-11H2
InChIKeyWEGGAMOFTQFPKD-UHFFFAOYSA-N
XLogP2.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132465
4-[cyclopropyl(hydroxy)methyl]oxane-4-carbonitrile
CID 79132653
1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136549
1-[hydroxy(oxolan-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79136458
3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 79132023
2-[hydroxy(pyridin-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 79136304
2-(4-hydroxyoxan-4-yl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 79130072
2-(oxolan-3-yl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 114277474
[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-cyclopropylmethanol
CID 79137895
1-[hydroxy(oxolan-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80603929
1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile
CID 79136550
oxan-4-yl-(1-phenylcyclobutyl)methanol
CID 63936880

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 79132573) is 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(C(O)C2CCOCC2)CCc2ccccc2C1.
What is the InChIKey of 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is WEGGAMOFTQFPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c18-12-17(16(19)14-6-9-20-10-7-14)8-5-13-3-1-2-4-15(13)11-17/h1-4,14,16,19H,5-11H2.
What are the key properties of 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(oxan-4-yl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 79132573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).