2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile

C16H21NO2 — CID 115511263

IUPAC2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCc2ccc(OC)cc2C1
InChIInChI=1S/C16H21NO2/c1-3-4-14(11-17)16(18)8-7-12-5-6-15(19-2)9-13(12)10-16/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3
InChIKeyOWXZPPFBJCXZRE-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.85
Rot. Bonds4

About 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile

2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile (PubChem CID 115511263) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile.

Molecular Properties

Compound Name2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile
PubChem CID115511263
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCc2ccc(OC)cc2C1
InChIInChI=1S/C16H21NO2/c1-3-4-14(11-17)16(18)8-7-12-5-6-15(19-2)9-13(12)10-16/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3
InChIKeyOWXZPPFBJCXZRE-UHFFFAOYSA-N
XLogP2.85
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
CID 115511264
7-methoxy-2-(3-methylbutyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 115510904
methyl 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)-3-methylbutanoate
CID 115511103
7-methoxy-2-(methylaminomethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 115511135
2-hydroxy-6-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 10058698
7-methoxy-2-pent-4-ynyl-3,4-dihydro-1H-naphthalen-2-ol
CID 113374244
7-methoxy-2-[(2-methoxyethylamino)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 115511140
7-methoxy-2-methyl-3,4-dihydro-1H-naphthalen-2-amine
CID 84719792
3-[[2-(aminomethyl)-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl]amino]butan-1-ol
CID 83177752
2-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-naphthalen-2-ol
CID 105461731
2-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-naphthalen-2-ol
CID 115511060
2-(ethylamino)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115510779

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile?
The IUPAC name of 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile (CID 115511263) is 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile.
What is the SMILES notation for 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile?
The canonical SMILES for 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile is CCCC(C#N)C1(O)CCc2ccc(OC)cc2C1.
What is the InChIKey of 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile?
The InChIKey is OWXZPPFBJCXZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-14(11-17)16(18)8-7-12-5-6-15(19-2)9-13(12)10-16/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile?
2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile has a molecular weight of 259.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)pentanenitrile is sourced from PubChem (CID 115511263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).