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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Related Compounds

5-[4-[4-(1,2-dioxoacenaphthylen-5-yl)oxyphenyl]phenoxy]acenaphthylene-1,2-dione
CID 3090033
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
8-[2-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 4303036
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 175101844
4-cyano-N-(4-naphthalen-1-yloxyphenyl)benzamide
CID 58834878
4-[2-(furan-2-yl)phenoxy]benzonitrile
CID 168525428
4-[2-[5-[2-(4-cyanophenoxy)phenyl]indolo[2,3-b]indol-6-yl]phenoxy]benzonitrile
CID 130443198
2-amino-3-(4-cyanophenoxy)benzamide
CID 115546962
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
5-methylacenaphthylene-1,2-dione
CID 13004585

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).