1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile

C12H13NO2 — CID 79248307

IUPAC1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(O)(C#N)CCC2
InChIInChI=1S/C12H13NO2/c1-15-10-5-4-9-3-2-6-12(14,8-13)11(9)7-10/h4-5,7,14H,2-3,6H2,1H3
InChIKeyQBAWPZQWNQWCOM-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.74
Rot. Bonds1

About 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79248307) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79248307
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(O)(C#N)CCC2
InChIInChI=1S/C12H13NO2/c1-15-10-5-4-9-3-2-6-12(14,8-13)11(9)7-10/h4-5,7,14H,2-3,6H2,1H3
InChIKeyQBAWPZQWNQWCOM-UHFFFAOYSA-N
XLogP1.74
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetonitrile
CID 11769906
1-ethynyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374777
1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 12629985
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70241546
ethane;6-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 143044836
2-(1-hydroxy-6-methoxy-2,3-dihydroinden-1-yl)-2-methylpropanenitrile
CID 79368874
7-methoxy-1-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-naphthalen-1-ol
CID 19784338
2-hydroxy-6-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 10058698
7-methoxy-1-(prop-2-enylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79247587
2-[(1R)-7-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]ethanol
CID 11775651
6-methoxy-1-(methylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43114971
1-butyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol
CID 102290359

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79248307) is 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile is COc1ccc2c(c1)C(O)(C#N)CCC2.
What is the InChIKey of 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is QBAWPZQWNQWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-15-10-5-4-9-3-2-6-12(14,8-13)11(9)7-10/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79248307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).