3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile

C15H15NO3 — CID 171901774

IUPAC3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
SMILESCOc1ccc(C(O)C(O)CC#N)c2ccccc12
InChIInChI=1S/C15H15NO3/c1-19-14-7-6-12(15(18)13(17)8-9-16)10-4-2-3-5-11(10)14/h2-7,13,15,17-18H,8H2,1H3
InChIKeyCZTXPTGEWZZVLQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.16
Rot. Bonds4

About 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile

3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile (PubChem CID 171901774) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
PubChem CID171901774
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
SMILESCOc1ccc(C(O)C(O)CC#N)c2ccccc12
InChIInChI=1S/C15H15NO3/c1-19-14-7-6-12(15(18)13(17)8-9-16)10-4-2-3-5-11(10)14/h2-7,13,15,17-18H,8H2,1H3
InChIKeyCZTXPTGEWZZVLQ-UHFFFAOYSA-N
XLogP2.16
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxynaphthalen-1-yl)propane-1,2,3-triol
CID 170818647
(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile
CID 171260239
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]acetamide
CID 170830867
(1R)-1-(4-methoxynaphthalen-1-yl)ethanol
CID 82758527
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
1-(4-methoxynaphthalen-1-yl)-2,2-dimethylpropan-1-ol
CID 61101734
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
2-(4-methoxynaphthalen-1-yl)-2-phenylacetonitrile
CID 16736122

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile (CID 171901774) is 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile is COc1ccc(C(O)C(O)CC#N)c2ccccc12.
What is the InChIKey of 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile?
The InChIKey is CZTXPTGEWZZVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-19-14-7-6-12(15(18)13(17)8-9-16)10-4-2-3-5-11(10)14/h2-7,13,15,17-18H,8H2,1H3.
What are the key properties of 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile?
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile has a molecular weight of 257.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile is sourced from PubChem (CID 171901774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).