2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine

C30H27ClN4O4 — CID 159509488

IUPAC2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine
SMILESCOc1ccc2c(ccc[n+]2[O-])c1.COc1ccc2nc(Cl)ccc2c1.COc1ccc2nc(N)ccc2c1
InChIInChI=1S/C10H8ClNO.C10H10N2O.C10H9NO2/c2*1-13-8-3-4-9-7(6-8)2-5-10(11)12-9;1-13-9-4-5-10-8(7-9)3-2-6-11(10)12/h2-6H,1H3;2-6H,1H3,(H2,11,12);2-7H,1H3
InChIKeyJOSFWXBFJJXTEO-UHFFFAOYSA-N
MW543.02 g/mol
LogP6.20
Rot. Bonds3

About 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine

2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine (PubChem CID 159509488) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine.

Molecular Properties

Compound Name2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine
PubChem CID159509488
Molecular FormulaC30H27ClN4O4
Molecular Weight543.02 g/mol
Exact Mass542.17
IUPAC Name2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine
SMILESCOc1ccc2c(ccc[n+]2[O-])c1.COc1ccc2nc(Cl)ccc2c1.COc1ccc2nc(N)ccc2c1
InChIInChI=1S/C10H8ClNO.C10H10N2O.C10H9NO2/c2*1-13-8-3-4-9-7(6-8)2-5-10(11)12-9;1-13-9-4-5-10-8(7-9)3-2-6-11(10)12/h2-6H,1H3;2-6H,1H3,(H2,11,12);2-7H,1H3
InChIKeyJOSFWXBFJJXTEO-UHFFFAOYSA-N
XLogP6.20
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.02
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-1-oxidoquinolin-1-ium;dihydrate
CID 2724229
(6-methoxyquinolin-2-yl)methanamine;dihydrochloride
CID 47002728
6-methoxy-1-propylquinolin-1-ium
CID 782024
ethene;6-methoxyquinoline
CID 174599262
8-bromo-2-chloro-6-methoxyquinoline
CID 169499704
7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium
CID 70141686
6-methoxy-3-propan-2-ylquinolin-2-amine
CID 63232081
5-[(1E,3E)-4-(6-methoxyquinolin-2-yl)buta-1,3-dienyl]pyridin-2-amine
CID 118336920
3-chloro-7-methoxyisoquinoline
CID 53425565
6-methoxy-2-naphthalen-1-ylquinoline
CID 164679227
3-bromo-7-methoxyquinolin-2-amine
CID 126637777
5-(6-methoxynaphthalen-2-yl)-6-methylpyridin-2-amine
CID 79048610

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine?
The IUPAC name of 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine (CID 159509488) is 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine.
What is the SMILES notation for 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine?
The canonical SMILES for 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine is COc1ccc2c(ccc[n+]2[O-])c1.COc1ccc2nc(Cl)ccc2c1.COc1ccc2nc(N)ccc2c1.
What is the InChIKey of 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine?
The InChIKey is JOSFWXBFJJXTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO.C10H10N2O.C10H9NO2/c2*1-13-8-3-4-9-7(6-8)2-5-10(11)12-9;1-13-9-4-5-10-8(7-9)3-2-6-11(10)12/h2-6H,1H3;2-6H,1H3,(H2,11,12);2-7H,1H3.
What are the key properties of 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine?
2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine has a molecular weight of 543.02 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine is sourced from PubChem (CID 159509488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).