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

C19H14BrFN4O2 — CID 156767811

IUPAC2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1F
InChIInChI=1S/C19H14BrFN4O2/c1-19(2,10-22)14-5-4-12(8-15(14)21)24-18-13-7-11(20)3-6-16(13)23-9-17(18)25(26)27/h3-9H,1-2H3,(H,23,24)
InChIKeyAZDLZWFEDULODI-UHFFFAOYSA-N
MW429.25 g/mol
LogP5.59
Rot. Bonds4

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

2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 156767811) has the molecular formula C19H14BrFN4O2 and a molecular weight of 429.25 g/mol. Its IUPAC name is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID156767811
Molecular FormulaC19H14BrFN4O2
Molecular Weight429.25 g/mol
Exact Mass428.03
IUPAC Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1F
InChIInChI=1S/C19H14BrFN4O2/c1-19(2,10-22)14-5-4-12(8-15(14)21)24-18-13-7-11(20)3-6-16(13)23-9-17(18)25(26)27/h3-9H,1-2H3,(H,23,24)
InChIKeyAZDLZWFEDULODI-UHFFFAOYSA-N
XLogP5.59
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.25
LogP ≤ 55.59
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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Related Compounds

4-[(4-Bromophenyl)amino]-6-fluoroquinoline-3-carbonitrile
CID 27549358
2-(4-((6-Bromo-3-nitroquinolin-4-yl)amino)phenyl)-2-methylpropanenitrile
CID 42609567
4-[(4-Bromophenyl)amino]-8-fluoroquinoline-3-carbonitrile
CID 27371734
N-(4-fluorophenyl)-3-nitroquinolin-4-amine
CID 13958329
4-[(3-Bromo-4-fluorophenyl)amino]-6-nitro-3-quinolinecarbonitrile
CID 22466562
6-bromo-4-N-(4-fluorophenyl)quinoline-3,4-diamine
CID 43621251
6-bromo-4-N-(2-fluorophenyl)quinoline-3,4-diamine
CID 43621253
4-(3-Fluoroanilino)-8-nitroquinoline-3-carbonitrile
CID 57311162
6-bromo-4-N-(3-fluoro-2-methylphenyl)quinoline-3,4-diamine
CID 63406162
(6-Bromo-3-nitro-quinolin-4-yl)-(2-chloro-4-fluoro-phenyl)-amine
CID 66870484
4-(3-Bromo-4-fluoroanilino)-8-nitroquinoline-3-carbonitrile
CID 69760445
4-(3,4-Difluoroanilino)-8-nitroquinoline-3-carbonitrile
CID 69762246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile (CID 156767811) is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1F.
What is the InChIKey of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is AZDLZWFEDULODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O2/c1-19(2,10-22)14-5-4-12(8-15(14)21)24-18-13-7-11(20)3-6-16(13)23-9-17(18)25(26)27/h3-9H,1-2H3,(H,23,24).
What are the key properties of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 429.25 g/mol, XLogP of 5.59, 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]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 156767811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).