2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile

C16H11BrN4 — CID 82692584

IUPAC2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1ccc(N)c2ncccc12
InChIInChI=1S/C16H11BrN4/c17-11-3-5-14(10(8-11)9-18)21-15-6-4-13(19)16-12(15)2-1-7-20-16/h1-8,21H,19H2
InChIKeyKHFOOVGEMLGRQG-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.19
Rot. Bonds2

About 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile

2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile (PubChem CID 82692584) has the molecular formula C16H11BrN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile
PubChem CID82692584
Molecular FormulaC16H11BrN4
Molecular Weight339.20 g/mol
Exact Mass338.02
IUPAC Name2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1ccc(N)c2ncccc12
InChIInChI=1S/C16H11BrN4/c17-11-3-5-14(10(8-11)9-18)21-15-6-4-13(19)16-12(15)2-1-7-20-16/h1-8,21H,19H2
InChIKeyKHFOOVGEMLGRQG-UHFFFAOYSA-N
XLogP4.19
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile (CID 82692584) is 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile is N#Cc1cc(Br)ccc1Nc1ccc(N)c2ncccc12.
What is the InChIKey of 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile?
The InChIKey is KHFOOVGEMLGRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4/c17-11-3-5-14(10(8-11)9-18)21-15-6-4-13(19)16-12(15)2-1-7-20-16/h1-8,21H,19H2.
What are the key properties of 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile?
2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile has a molecular weight of 339.20 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 82692584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).