2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline

C21H17Cl2N3O3 — CID 70388920

IUPAC2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCOc1ccc2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C11H10ClNO.C10H7ClN2O2/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h2-6H,7H2,1H3;1-5H,6H2
InChIKeySTFIAZNGFDXYEQ-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.86
Rot. Bonds4

About 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline

2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline (PubChem CID 70388920) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline.

Molecular Properties

Compound Name2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline
PubChem CID70388920
Molecular FormulaC21H17Cl2N3O3
Molecular Weight430.29 g/mol
Exact Mass429.06
IUPAC Name2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCOc1ccc2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C11H10ClNO.C10H7ClN2O2/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h2-6H,7H2,1H3;1-5H,6H2
InChIKeySTFIAZNGFDXYEQ-UHFFFAOYSA-N
XLogP5.86
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
The IUPAC name of 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline (CID 70388920) is 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline.
What is the SMILES notation for 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
The canonical SMILES for 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline is COc1ccc2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1.
What is the InChIKey of 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
The InChIKey is STFIAZNGFDXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO.C10H7ClN2O2/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h2-6H,7H2,1H3;1-5H,6H2.
What are the key properties of 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline has a molecular weight of 430.29 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline is sourced from PubChem (CID 70388920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).