4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile

C18H10N2O3 — CID 72551011

IUPAC4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H10N2O3/c19-8-13-7-16(22)18(23)15(9-20)17(13)12-2-1-11-6-14(21)4-3-10(11)5-12/h1-7,21-23H
InChIKeyVMCVEOAGJUIOQD-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.37
Rot. Bonds1

About 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile

4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 72551011) has the molecular formula C18H10N2O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile
PubChem CID72551011
Molecular FormulaC18H10N2O3
Molecular Weight302.29 g/mol
Exact Mass302.07
IUPAC Name4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H10N2O3/c19-8-13-7-16(22)18(23)15(9-20)17(13)12-2-1-11-6-14(21)4-3-10(11)5-12/h1-7,21-23H
InChIKeyVMCVEOAGJUIOQD-UHFFFAOYSA-N
XLogP3.37
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile (CID 72551011) is 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1-c1ccc2cc(O)ccc2c1.
What is the InChIKey of 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is VMCVEOAGJUIOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O3/c19-8-13-7-16(22)18(23)15(9-20)17(13)12-2-1-11-6-14(21)4-3-10(11)5-12/h1-7,21-23H.
What are the key properties of 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 302.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 72551011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).