ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate

C15H17NO3 — CID 79128988

IUPACethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C15H17NO3/c1-2-19-14(18)13(17)15(10-16)9-5-7-11-6-3-4-8-12(11)15/h3-4,6,8,13,17H,2,5,7,9H2,1H3
InChIKeyZVHVYXIKVQSDQD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate

ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate (PubChem CID 79128988) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate
PubChem CID79128988
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C15H17NO3/c1-2-19-14(18)13(17)15(10-16)9-5-7-11-6-3-4-8-12(11)15/h3-4,6,8,13,17H,2,5,7,9H2,1H3
InChIKeyZVHVYXIKVQSDQD-UHFFFAOYSA-N
XLogP1.71
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106676573
1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 116503426
ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate
CID 83043699
1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124501
1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124090
ethyl 2-[1-(ethylamino)-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234108
1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79125840
1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125679
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
1-(1-hydroxypentyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 102080429

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate (CID 79128988) is ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1(C#N)CCCc2ccccc21.
What is the InChIKey of ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate?
The InChIKey is ZVHVYXIKVQSDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-14(18)13(17)15(10-16)9-5-7-11-6-3-4-8-12(11)15/h3-4,6,8,13,17H,2,5,7,9H2,1H3.
What are the key properties of ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate?
ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate has a molecular weight of 259.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate is sourced from PubChem (CID 79128988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).