2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline

C33H29Cl3N4O3 — CID 159933365

IUPAC2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCOc1ccc2nc(CCl)ccc2c1.Cc1cc(C)c2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C12H12ClN.C11H10ClNO.C10H7ClN2O2/c1-8-5-9(2)12-10(6-8)3-4-11(7-13)14-12;1-14-10-4-5-11-8(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/h3-6H,7H2,1-2H3;2-6H,7H2,1H3;1-5H,6H2
InChIKeyNZXQZAJFVBWXRO-UHFFFAOYSA-N
MW635.98 g/mol
LogP9.45
Rot. Bonds5

About 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline

2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline (PubChem CID 159933365) has the molecular formula C33H29Cl3N4O3 and a molecular weight of 635.98 g/mol. Its IUPAC name is 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline.

Molecular Properties

Compound Name2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline
PubChem CID159933365
Molecular FormulaC33H29Cl3N4O3
Molecular Weight635.98 g/mol
Exact Mass634.13
IUPAC Name2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCOc1ccc2nc(CCl)ccc2c1.Cc1cc(C)c2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C12H12ClN.C11H10ClNO.C10H7ClN2O2/c1-8-5-9(2)12-10(6-8)3-4-11(7-13)14-12;1-14-10-4-5-11-8(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/h3-6H,7H2,1-2H3;2-6H,7H2,1H3;1-5H,6H2
InChIKeyNZXQZAJFVBWXRO-UHFFFAOYSA-N
XLogP9.45
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.98
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
The IUPAC name of 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline (CID 159933365) is 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline.
What is the SMILES notation for 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
The canonical SMILES for 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline is COc1ccc2nc(CCl)ccc2c1.Cc1cc(C)c2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1.
What is the InChIKey of 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
The InChIKey is NZXQZAJFVBWXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN.C11H10ClNO.C10H7ClN2O2/c1-8-5-9(2)12-10(6-8)3-4-11(7-13)14-12;1-14-10-4-5-11-8(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/h3-6H,7H2,1-2H3;2-6H,7H2,1H3;1-5H,6H2.
What are the key properties of 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline?
2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline has a molecular weight of 635.98 g/mol, XLogP of 9.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-6-nitroquinoline is sourced from PubChem (CID 159933365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).