N-benzyl-8-nitroquinolin-2-amine

C32H26N6O4 — CID 139068631

IUPACN-benzyl-8-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1cccc2ccc(NCc3ccccc3)nc12.O=[N+]([O-])c1cccc2ccc(NCc3ccccc3)nc12
InChIInChI=1S/2C16H13N3O2/c2*20-19(21)14-8-4-7-13-9-10-15(18-16(13)14)17-11-12-5-2-1-3-6-12/h2*1-10H,11H2,(H,17,18)
InChIKeyLGKYACABQNMHLB-UHFFFAOYSA-N
MW558.60 g/mol
LogP7.51
Rot. Bonds8

About N-benzyl-8-nitroquinolin-2-amine

N-benzyl-8-nitroquinolin-2-amine (PubChem CID 139068631) has the molecular formula C32H26N6O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-benzyl-8-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-benzyl-8-nitroquinolin-2-amine
PubChem CID139068631
Molecular FormulaC32H26N6O4
Molecular Weight558.60 g/mol
Exact Mass558.20
IUPAC NameN-benzyl-8-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1cccc2ccc(NCc3ccccc3)nc12.O=[N+]([O-])c1cccc2ccc(NCc3ccccc3)nc12
InChIInChI=1S/2C16H13N3O2/c2*20-19(21)14-8-4-7-13-9-10-15(18-16(13)14)17-11-12-5-2-1-3-6-12/h2*1-10H,11H2,(H,17,18)
InChIKeyLGKYACABQNMHLB-UHFFFAOYSA-N
XLogP7.51
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-benzyl-8-nitroquinolin-2-amine?
The IUPAC name of N-benzyl-8-nitroquinolin-2-amine (CID 139068631) is N-benzyl-8-nitroquinolin-2-amine.
What is the SMILES notation for N-benzyl-8-nitroquinolin-2-amine?
The canonical SMILES for N-benzyl-8-nitroquinolin-2-amine is O=[N+]([O-])c1cccc2ccc(NCc3ccccc3)nc12.O=[N+]([O-])c1cccc2ccc(NCc3ccccc3)nc12.
What is the InChIKey of N-benzyl-8-nitroquinolin-2-amine?
The InChIKey is LGKYACABQNMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13N3O2/c2*20-19(21)14-8-4-7-13-9-10-15(18-16(13)14)17-11-12-5-2-1-3-6-12/h2*1-10H,11H2,(H,17,18).
What are the key properties of N-benzyl-8-nitroquinolin-2-amine?
N-benzyl-8-nitroquinolin-2-amine has a molecular weight of 558.60 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-nitroquinolin-2-amine is sourced from PubChem (CID 139068631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).