3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile

C14H13NO2 — CID 171901152

IUPAC3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
SMILESN#CCC(O)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C14H13NO2/c15-8-7-13(16)14(17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13-14,16-17H,7H2
InChIKeyBWRZAPINQAUYKR-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.15
Rot. Bonds3

About 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile

3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile (PubChem CID 171901152) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
PubChem CID171901152
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
SMILESN#CCC(O)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C14H13NO2/c15-8-7-13(16)14(17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13-14,16-17H,7H2
InChIKeyBWRZAPINQAUYKR-UHFFFAOYSA-N
XLogP2.15
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
3-(methylamino)-3-naphthalen-2-ylpropanenitrile
CID 116955229
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-quinolin-2-ylbutanenitrile
CID 171901182
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
naphthalen-2-ylmethanediol
CID 22496827
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile?
The IUPAC name of 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile (CID 171901152) is 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile is N#CCC(O)C(O)c1ccc2ccccc2c1.
What is the InChIKey of 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile?
The InChIKey is BWRZAPINQAUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c15-8-7-13(16)14(17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13-14,16-17H,7H2.
What are the key properties of 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile?
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile has a molecular weight of 227.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile is sourced from PubChem (CID 171901152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).