3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline

C33H25Br2ClN2O — CID 161303866

IUPAC3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline
SMILESCOc1nc2ccc(Br)cc2cc1Cc1ccccc1.Clc1nc2ccc(Br)cc2cc1Cc1ccccc1
InChIInChI=1S/C17H14BrNO.C16H11BrClN/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17;17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h2-8,10-11H,9H2,1H3;1-7,9-10H,8H2
InChIKeyVHZBWDDCVZSNFF-UHFFFAOYSA-N
MW660.84 g/mol
LogP9.84
Rot. Bonds5

About 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline

3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline (PubChem CID 161303866) has the molecular formula C33H25Br2ClN2O and a molecular weight of 660.84 g/mol. Its IUPAC name is 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline.

Molecular Properties

Compound Name3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline
PubChem CID161303866
Molecular FormulaC33H25Br2ClN2O
Molecular Weight660.84 g/mol
Exact Mass658.00
IUPAC Name3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline
SMILESCOc1nc2ccc(Br)cc2cc1Cc1ccccc1.Clc1nc2ccc(Br)cc2cc1Cc1ccccc1
InChIInChI=1S/C17H14BrNO.C16H11BrClN/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17;17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h2-8,10-11H,9H2,1H3;1-7,9-10H,8H2
InChIKeyVHZBWDDCVZSNFF-UHFFFAOYSA-N
XLogP9.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline?
The IUPAC name of 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline (CID 161303866) is 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline.
What is the SMILES notation for 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline?
The canonical SMILES for 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline is COc1nc2ccc(Br)cc2cc1Cc1ccccc1.Clc1nc2ccc(Br)cc2cc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline?
The InChIKey is VHZBWDDCVZSNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO.C16H11BrClN/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17;17-14-6-7-15-12(10-14)9-13(16(18)19-15)8-11-4-2-1-3-5-11/h2-8,10-11H,9H2,1H3;1-7,9-10H,8H2.
What are the key properties of 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline?
3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline has a molecular weight of 660.84 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline is sourced from PubChem (CID 161303866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).