2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline

C54H47Cl5N6O3 — CID 158194445

IUPAC2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCOc1ccc2nc(CCl)ccc2c1.Cc1cc(CCl)nc2ccccc12.Cc1ccc2nc(CCl)ccc2c1.Cc1cccc2ccc(CCl)nc12.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C11H10ClNO.3C11H10ClN.C10H7ClN2O2/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11;1-8-2-5-11-9(6-8)3-4-10(7-12)13-11;1-8-3-2-4-9-5-6-10(7-12)13-11(8)9;1-8-6-9(7-12)13-11-5-3-2-4-10(8)11;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h2-6H,7H2,1H3;3*2-6H,7H2,1H3;1-5H,6H2
InChIKeyGADZIEDWPIIHPB-UHFFFAOYSA-N
MW1005.27 g/mol
LogP15.71
Rot. Bonds7

About 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline

2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline (PubChem CID 158194445) has the molecular formula C54H47Cl5N6O3 and a molecular weight of 1005.27 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline.

Molecular Properties

Compound Name2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline
PubChem CID158194445
Molecular FormulaC54H47Cl5N6O3
Molecular Weight1005.27 g/mol
Exact Mass1002.22
IUPAC Name2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCOc1ccc2nc(CCl)ccc2c1.Cc1cc(CCl)nc2ccccc12.Cc1ccc2nc(CCl)ccc2c1.Cc1cccc2ccc(CCl)nc12.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C11H10ClNO.3C11H10ClN.C10H7ClN2O2/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11;1-8-2-5-11-9(6-8)3-4-10(7-12)13-11;1-8-3-2-4-9-5-6-10(7-12)13-11(8)9;1-8-6-9(7-12)13-11-5-3-2-4-10(8)11;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h2-6H,7H2,1H3;3*2-6H,7H2,1H3;1-5H,6H2
InChIKeyGADZIEDWPIIHPB-UHFFFAOYSA-N
XLogP15.71
TPSA116.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.27
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline?
The IUPAC name of 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline (CID 158194445) is 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline.
What is the SMILES notation for 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline?
The canonical SMILES for 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline is COc1ccc2nc(CCl)ccc2c1.Cc1cc(CCl)nc2ccccc12.Cc1ccc2nc(CCl)ccc2c1.Cc1cccc2ccc(CCl)nc12.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1.
What is the InChIKey of 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline?
The InChIKey is GADZIEDWPIIHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO.3C11H10ClN.C10H7ClN2O2/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11;1-8-2-5-11-9(6-8)3-4-10(7-12)13-11;1-8-3-2-4-9-5-6-10(7-12)13-11(8)9;1-8-6-9(7-12)13-11-5-3-2-4-10(8)11;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h2-6H,7H2,1H3;3*2-6H,7H2,1H3;1-5H,6H2.
What are the key properties of 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline?
2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline has a molecular weight of 1005.27 g/mol, XLogP of 15.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methoxyquinoline;2-(chloromethyl)-4-methylquinoline;2-(chloromethyl)-6-methylquinoline;2-(chloromethyl)-8-methylquinoline;2-(chloromethyl)-6-nitroquinoline is sourced from PubChem (CID 158194445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).