3-(1,4-dioxonaphthalen-2-yl)benzonitrile

C17H9NO2 — CID 100972744

IUPAC3-(1,4-dioxonaphthalen-2-yl)benzonitrile
SMILESN#Cc1cccc(C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H9NO2/c18-10-11-4-3-5-12(8-11)15-9-16(19)13-6-1-2-7-14(13)17(15)20/h1-9H
InChIKeyCIRWSUIGEPVKHM-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.02
Rot. Bonds1

About 3-(1,4-dioxonaphthalen-2-yl)benzonitrile

3-(1,4-dioxonaphthalen-2-yl)benzonitrile (PubChem CID 100972744) has the molecular formula C17H9NO2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(1,4-dioxonaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,4-dioxonaphthalen-2-yl)benzonitrile
PubChem CID100972744
Molecular FormulaC17H9NO2
Molecular Weight259.26 g/mol
Exact Mass259.06
IUPAC Name3-(1,4-dioxonaphthalen-2-yl)benzonitrile
SMILESN#Cc1cccc(C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H9NO2/c18-10-11-4-3-5-12(8-11)15-9-16(19)13-6-1-2-7-14(13)17(15)20/h1-9H
InChIKeyCIRWSUIGEPVKHM-UHFFFAOYSA-N
XLogP3.02
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxonaphthalen-2-yl)benzonitrile?
The IUPAC name of 3-(1,4-dioxonaphthalen-2-yl)benzonitrile (CID 100972744) is 3-(1,4-dioxonaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 3-(1,4-dioxonaphthalen-2-yl)benzonitrile?
The canonical SMILES for 3-(1,4-dioxonaphthalen-2-yl)benzonitrile is N#Cc1cccc(C2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(1,4-dioxonaphthalen-2-yl)benzonitrile?
The InChIKey is CIRWSUIGEPVKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO2/c18-10-11-4-3-5-12(8-11)15-9-16(19)13-6-1-2-7-14(13)17(15)20/h1-9H.
What are the key properties of 3-(1,4-dioxonaphthalen-2-yl)benzonitrile?
3-(1,4-dioxonaphthalen-2-yl)benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxonaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 100972744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).