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

C16H19NO2 — CID 79136549

IUPAC1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)C2CCOC2)CCCc2ccccc21
InChIInChI=1S/C16H19NO2/c17-11-16(15(18)13-7-9-19-10-13)8-3-5-12-4-1-2-6-14(12)16/h1-2,4,6,13,15,18H,3,5,7-10H2
InChIKeyFMJLXXAJXAVYMA-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.18
Rot. Bonds2

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

1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79136549) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79136549
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)C2CCOC2)CCCc2ccccc21
InChIInChI=1S/C16H19NO2/c17-11-16(15(18)13-7-9-19-10-13)8-3-5-12-4-1-2-6-14(12)16/h1-2,4,6,13,15,18H,3,5,7-10H2
InChIKeyFMJLXXAJXAVYMA-UHFFFAOYSA-N
XLogP2.18
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79136549) is 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is N#CC1(C(O)C2CCOC2)CCCc2ccccc21.
What is the InChIKey of 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is FMJLXXAJXAVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c17-11-16(15(18)13-7-9-19-10-13)8-3-5-12-4-1-2-6-14(12)16/h1-2,4,6,13,15,18H,3,5,7-10H2.
What are the key properties of 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79136549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).