3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile

C14H13NO3 — CID 171901708

IUPAC3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
SMILESN#CCC(O)C(O)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C14H13NO3/c15-6-5-13(17)14(18)10-2-1-9-3-4-12(16)8-11(9)7-10/h1-4,7-8,13-14,16-18H,5H2
InChIKeyRRWOXISXLBIEGS-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.85
Rot. Bonds3

About 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile

3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile (PubChem CID 171901708) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
PubChem CID171901708
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
SMILESN#CCC(O)C(O)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C14H13NO3/c15-6-5-13(17)14(18)10-2-1-9-3-4-12(16)8-11(9)7-10/h1-4,7-8,13-14,16-18H,5H2
InChIKeyRRWOXISXLBIEGS-UHFFFAOYSA-N
XLogP1.85
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
3,4-dihydroxy-4-(6-hydroxynaphthalen-2-yl)butanamide
CID 171899918
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901136
4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901140

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile (CID 171901708) is 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile is N#CCC(O)C(O)c1ccc2ccc(O)cc2c1.
What is the InChIKey of 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile?
The InChIKey is RRWOXISXLBIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c15-6-5-13(17)14(18)10-2-1-9-3-4-12(16)8-11(9)7-10/h1-4,7-8,13-14,16-18H,5H2.
What are the key properties of 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile?
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile has a molecular weight of 243.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile is sourced from PubChem (CID 171901708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).