4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile

C19H12N2O2 — CID 90031847

IUPAC4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1Cc1cccc2ccccc12
InChIInChI=1S/C19H12N2O2/c20-10-14-9-18(22)19(23)17(11-21)16(14)8-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,9,22-23H,8H2
InChIKeyYSEAMGZGKGDIAY-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.59
Rot. Bonds2

About 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile

4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile (PubChem CID 90031847) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile
PubChem CID90031847
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1Cc1cccc2ccccc12
InChIInChI=1S/C19H12N2O2/c20-10-14-9-18(22)19(23)17(11-21)16(14)8-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,9,22-23H,8H2
InChIKeyYSEAMGZGKGDIAY-UHFFFAOYSA-N
XLogP3.59
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile (CID 90031847) is 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1Cc1cccc2ccccc12.
What is the InChIKey of 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile?
The InChIKey is YSEAMGZGKGDIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c20-10-14-9-18(22)19(23)17(11-21)16(14)8-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,9,22-23H,8H2.
What are the key properties of 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90031847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).