2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile

C19H15BrN4O2 — CID 42609567

IUPAC2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C19H15BrN4O2/c1-19(2,11-21)12-3-6-14(7-4-12)23-18-15-9-13(20)5-8-16(15)22-10-17(18)24(25)26/h3-10H,1-2H3,(H,22,23)
InChIKeyBFZRWFNXSNWGCF-UHFFFAOYSA-N
MW411.26 g/mol
LogP5.45
Rot. Bonds4

About 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile

2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile (PubChem CID 42609567) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
PubChem CID42609567
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C19H15BrN4O2/c1-19(2,11-21)12-3-6-14(7-4-12)23-18-15-9-13(20)5-8-16(15)22-10-17(18)24(25)26/h3-10H,1-2H3,(H,22,23)
InChIKeyBFZRWFNXSNWGCF-UHFFFAOYSA-N
XLogP5.45
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile (CID 42609567) is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.
What is the InChIKey of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
The InChIKey is BFZRWFNXSNWGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-19(2,11-21)12-3-6-14(7-4-12)23-18-15-9-13(20)5-8-16(15)22-10-17(18)24(25)26/h3-10H,1-2H3,(H,22,23).
What are the key properties of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile has a molecular weight of 411.26 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 42609567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).