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

C17H11BrN4O2 — CID 69158163

IUPAC2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C17H11BrN4O2/c18-12-3-6-15-14(9-12)17(16(10-20-15)22(23)24)21-13-4-1-11(2-5-13)7-8-19/h1-6,9-10H,7H2,(H,20,21)
InChIKeyAGYZRGCDYFQQJY-UHFFFAOYSA-N
MW383.21 g/mol
LogP4.72
Rot. Bonds4

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

2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile (PubChem CID 69158163) has the molecular formula C17H11BrN4O2 and a molecular weight of 383.21 g/mol. Its IUPAC name is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile
PubChem CID69158163
Molecular FormulaC17H11BrN4O2
Molecular Weight383.21 g/mol
Exact Mass382.01
IUPAC Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C17H11BrN4O2/c18-12-3-6-15-14(9-12)17(16(10-20-15)22(23)24)21-13-4-1-11(2-5-13)7-8-19/h1-6,9-10H,7H2,(H,20,21)
InChIKeyAGYZRGCDYFQQJY-UHFFFAOYSA-N
XLogP4.72
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 54.72
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

6-bromo-N-(2-phenylethyl)quinolin-4-amine
CID 146403450
8-Bromo-5-nitroquinoline
CID 15709182
7-Bromo-3-nitroquinolin-4-amine
CID 91619940
Quinoline, 3-bromo-4-nitro-, 1-oxide
CID 84235
4-(2-Methylphenylamino)-3-nitroquinoline
CID 15025706
7-bromo-N-(3-nitrophenyl)quinolin-4-amine
CID 50877848
6-Bromo-8-nitroquinoline
CID 110463
6-Bromoquinoline-3,4-diamine
CID 43621282
4-[(4-Bromophenyl)amino]-6-fluoroquinoline-3-carbonitrile
CID 27549358
N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine
CID 2870678
6-Bromo-5-nitroquinoline
CID 280563
1-Benzyl-5-bromo-3-nitroindole
CID 118335407

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile (CID 69158163) is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile is N#CCc1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.
What is the InChIKey of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is AGYZRGCDYFQQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O2/c18-12-3-6-15-14(9-12)17(16(10-20-15)22(23)24)21-13-4-1-11(2-5-13)7-8-19/h1-6,9-10H,7H2,(H,20,21).
What are the key properties of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile?
2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 383.21 g/mol, XLogP of 4.72, 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]acetonitrile is sourced from PubChem (CID 69158163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).