2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile

C16H9N3O2 — CID 146838418

IUPAC2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(n1)C(=O)C(N)=CC2=O
InChIInChI=1S/C16H9N3O2/c17-8-9-3-1-2-4-10(9)13-6-5-11-14(20)7-12(18)16(21)15(11)19-13/h1-7H,18H2
InChIKeySFOJXUVXQNCDTG-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.84
Rot. Bonds1

About 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile

2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile (PubChem CID 146838418) has the molecular formula C16H9N3O2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile
PubChem CID146838418
Molecular FormulaC16H9N3O2
Molecular Weight275.27 g/mol
Exact Mass275.07
IUPAC Name2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(n1)C(=O)C(N)=CC2=O
InChIInChI=1S/C16H9N3O2/c17-8-9-3-1-2-4-10(9)13-6-5-11-14(20)7-12(18)16(21)15(11)19-13/h1-7H,18H2
InChIKeySFOJXUVXQNCDTG-UHFFFAOYSA-N
XLogP1.84
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(2-methyl-5,8-dioxoquinolin-7-yl)propanamide
CID 10634934
7-Amino-2-methylquinoline-5,8-dione
CID 10976237
7-Acetamido-2-methylquinoline-5,8-dione
CID 9834526
6-(2-Chloroethylamino)-2-phenylquinoline-5,8-dione
CID 10018431
6-(Aziridin-1-yl)-2-phenylquinoline-5,8-dione
CID 24853733
7-(Aziridin-1-yl)-2-phenylquinoline-5,8-dione
CID 24853870
8-anilino-6-phenyl-3,4-dihydro-2H-phenanthridine-1,7,10-trione
CID 53361725
8-anilino-6-methyl-3,4-dihydro-2H-phenanthridine-1,7,10-trione
CID 56662791
3-[2-(6-Acetyl-2-pyridinyl)ethynyl]benzonitrile
CID 70689177
5,8-Quinolinedione, 2-methyl-
CID 388305
5,8-Dioxoquinoline-2-carbaldehyde
CID 9794096
7-Butyramido-2-methylquinoline-5,8-dione
CID 11172933

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile?
The IUPAC name of 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile (CID 146838418) is 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile?
The canonical SMILES for 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile is N#Cc1ccccc1-c1ccc2c(n1)C(=O)C(N)=CC2=O.
What is the InChIKey of 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile?
The InChIKey is SFOJXUVXQNCDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2/c17-8-9-3-1-2-4-10(9)13-6-5-11-14(20)7-12(18)16(21)15(11)19-13/h1-7H,18H2.
What are the key properties of 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile?
2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile has a molecular weight of 275.27 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-5,8-dioxoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 146838418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).