6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline

C16H11BrN2O3 — CID 171566035

IUPAC6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline
SMILESCOc1nc2ccc(Br)cc2cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11BrN2O3/c1-22-16-14(10-2-5-13(6-3-10)19(20)21)9-11-8-12(17)4-7-15(11)18-16/h2-9H,1H3
InChIKeyXMNNKALWGYKEPG-UHFFFAOYSA-N
MW359.18 g/mol
LogP4.58
Rot. Bonds3

About 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline

6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline (PubChem CID 171566035) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline.

Molecular Properties

Compound Name6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline
PubChem CID171566035
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline
SMILESCOc1nc2ccc(Br)cc2cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11BrN2O3/c1-22-16-14(10-2-5-13(6-3-10)19(20)21)9-11-8-12(17)4-7-15(11)18-16/h2-9H,1H3
InChIKeyXMNNKALWGYKEPG-UHFFFAOYSA-N
XLogP4.58
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 54.58
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-bromo-2-methoxy-3-(4-nitrophenyl)quinoline?
The IUPAC name of 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline (CID 171566035) is 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline.
What is the SMILES notation for 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline?
The canonical SMILES for 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline is COc1nc2ccc(Br)cc2cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline?
The InChIKey is XMNNKALWGYKEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c1-22-16-14(10-2-5-13(6-3-10)19(20)21)9-11-8-12(17)4-7-15(11)18-16/h2-9H,1H3.
What are the key properties of 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline?
6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline has a molecular weight of 359.18 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methoxy-3-(4-nitrophenyl)quinoline is sourced from PubChem (CID 171566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).