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

C22H19Cl2N3O2 — CID 67936345

IUPAC2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCc1cc(C)c2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C12H12ClN.C10H7ClN2O2/c1-8-5-9(2)12-10(6-8)3-4-11(7-13)14-12;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h3-6H,7H2,1-2H3;1-5H,6H2
InChIKeyOEDYFNDEZGJTHQ-UHFFFAOYSA-N
MW428.32 g/mol
LogP6.47
Rot. Bonds3

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

2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline (PubChem CID 67936345) has the molecular formula C22H19Cl2N3O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline.

Molecular Properties

Compound Name2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline
PubChem CID67936345
Molecular FormulaC22H19Cl2N3O2
Molecular Weight428.32 g/mol
Exact Mass427.09
IUPAC Name2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline
SMILESCc1cc(C)c2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1
InChIInChI=1S/C12H12ClN.C10H7ClN2O2/c1-8-5-9(2)12-10(6-8)3-4-11(7-13)14-12;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h3-6H,7H2,1-2H3;1-5H,6H2
InChIKeyOEDYFNDEZGJTHQ-UHFFFAOYSA-N
XLogP6.47
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(chloromethyl)-4-methyl-6-nitroquinoline
CID 139719779
1-(6-nitroquinolin-2-yl)butan-2-amine
CID 63197200
1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
6-methyl-2-(nitromethyl)quinoline
CID 119082068
6-nitro-N-propylquinolin-2-amine
CID 43450859
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
2-(2-methylpropoxy)-6-nitroquinoline
CID 155587922
(3R)-1-[(6-nitroquinolin-2-yl)methyl]pyrrolidin-3-ol
CID 71416087
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline?
The IUPAC name of 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline (CID 67936345) is 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline.
What is the SMILES notation for 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline?
The canonical SMILES for 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline is Cc1cc(C)c2nc(CCl)ccc2c1.O=[N+]([O-])c1ccc2nc(CCl)ccc2c1.
What is the InChIKey of 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline?
The InChIKey is OEDYFNDEZGJTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN.C10H7ClN2O2/c1-8-5-9(2)12-10(6-8)3-4-11(7-13)14-12;11-6-8-2-1-7-5-9(13(14)15)3-4-10(7)12-8/h3-6H,7H2,1-2H3;1-5H,6H2.
What are the key properties of 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline?
2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline has a molecular weight of 428.32 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline is sourced from PubChem (CID 67936345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).