6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline

C20H15N3O2 — CID 686690

IUPAC6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline
SMILESCc1ccc2ncc(-c3ccc4c([N+](=O)[O-])c(C)ccc4n3)cc2c1
InChIInChI=1S/C20H15N3O2/c1-12-3-6-17-14(9-12)10-15(11-21-17)18-8-5-16-19(22-18)7-4-13(2)20(16)23(24)25/h3-11H,1-2H3
InChIKeyPNIMWLPDGWKXQK-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.98
Rot. Bonds2

About 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline

6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline (PubChem CID 686690) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline.

Molecular Properties

Compound Name6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline
PubChem CID686690
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline
SMILESCc1ccc2ncc(-c3ccc4c([N+](=O)[O-])c(C)ccc4n3)cc2c1
InChIInChI=1S/C20H15N3O2/c1-12-3-6-17-14(9-12)10-15(11-21-17)18-8-5-16-19(22-18)7-4-13(2)20(16)23(24)25/h3-11H,1-2H3
InChIKeyPNIMWLPDGWKXQK-UHFFFAOYSA-N
XLogP4.98
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline?
The IUPAC name of 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline (CID 686690) is 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline.
What is the SMILES notation for 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline?
The canonical SMILES for 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline is Cc1ccc2ncc(-c3ccc4c([N+](=O)[O-])c(C)ccc4n3)cc2c1.
What is the InChIKey of 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline?
The InChIKey is PNIMWLPDGWKXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-12-3-6-17-14(9-12)10-15(11-21-17)18-8-5-16-19(22-18)7-4-13(2)20(16)23(24)25/h3-11H,1-2H3.
What are the key properties of 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline?
6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline has a molecular weight of 329.36 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(6-methylquinolin-3-yl)-5-nitroquinoline is sourced from PubChem (CID 686690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).