3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile

C17H10N2O2 — CID 10564229

IUPAC3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H10N2O2/c18-10-11-4-3-5-12(8-11)19-15-9-16(20)13-6-1-2-7-14(13)17(15)21/h1-9,19H
InChIKeyJSAKRZIWQZPJSR-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.93
Rot. Bonds2

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

3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile (PubChem CID 10564229) has the molecular formula C17H10N2O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile
PubChem CID10564229
Molecular FormulaC17H10N2O2
Molecular Weight274.28 g/mol
Exact Mass274.07
IUPAC Name3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H10N2O2/c18-10-11-4-3-5-12(8-11)19-15-9-16(20)13-6-1-2-7-14(13)17(15)21/h1-9,19H
InChIKeyJSAKRZIWQZPJSR-UHFFFAOYSA-N
XLogP2.93
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
3-(1,4-dioxonaphthalen-2-yl)benzonitrile
CID 100972744
N-(3-cyanophenyl)-9-oxofluorene-2-carboxamide
CID 42091649
2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
CID 118948623
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
1-cyano-3-(dimethylsulfamoylamino)benzene
CID 28788421
3-[2-(difluoromethoxy)anilino]benzonitrile
CID 102815274
N-[4-(3-cyanoanilino)phenyl]benzenesulfonamide
CID 112989986
9-oxofluorene-3-carbonitrile
CID 1237535
1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947831
N-(3-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 28607007
3-(sulfanylamino)benzonitrile
CID 142255367

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile (CID 10564229) is 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile is N#Cc1cccc(NC2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile?
The InChIKey is JSAKRZIWQZPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O2/c18-10-11-4-3-5-12(8-11)19-15-9-16(20)13-6-1-2-7-14(13)17(15)21/h1-9,19H.
What are the key properties of 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile?
3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile has a molecular weight of 274.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile is sourced from PubChem (CID 10564229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).