4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile

C19H9NO3 — CID 4558065

IUPAC4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3c4c(cccc24)C(=O)C3=O)cc1
InChIInChI=1S/C19H9NO3/c20-10-11-4-6-12(7-5-11)23-16-9-8-15-17-13(16)2-1-3-14(17)18(21)19(15)22/h1-9H
InChIKeyGOUVJJUYEQQDFR-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.88
Rot. Bonds2

About 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile

4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile (PubChem CID 4558065) has the molecular formula C19H9NO3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile
PubChem CID4558065
Molecular FormulaC19H9NO3
Molecular Weight299.29 g/mol
Exact Mass299.06
IUPAC Name4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3c4c(cccc24)C(=O)C3=O)cc1
InChIInChI=1S/C19H9NO3/c20-10-11-4-6-12(7-5-11)23-16-9-8-15-17-13(16)2-1-3-14(17)18(21)19(15)22/h1-9H
InChIKeyGOUVJJUYEQQDFR-UHFFFAOYSA-N
XLogP3.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile?
The IUPAC name of 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile (CID 4558065) is 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile?
The canonical SMILES for 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile is N#Cc1ccc(Oc2ccc3c4c(cccc24)C(=O)C3=O)cc1.
What is the InChIKey of 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile?
The InChIKey is GOUVJJUYEQQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9NO3/c20-10-11-4-6-12(7-5-11)23-16-9-8-15-17-13(16)2-1-3-14(17)18(21)19(15)22/h1-9H.
What are the key properties of 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile?
4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile has a molecular weight of 299.29 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile is sourced from PubChem (CID 4558065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).