1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate

C12H13ClN2O2 — CID 166706707

IUPAC1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate
SMILESC/N=C/c1cc2cc(OC)ccc2nc1Cl.O
InChIInChI=1S/C12H11ClN2O.H2O/c1-14-7-9-5-8-6-10(16-2)3-4-11(8)15-12(9)13;/h3-7H,1-2H3;1H2/b14-7+;
InChIKeyOTGHCRBTERPTAS-FJUODKGNSA-N
MW252.70 g/mol
LogP2.12
Rot. Bonds2

About 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate

1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate (PubChem CID 166706707) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate.

Molecular Properties

Compound Name1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate
PubChem CID166706707
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate
SMILESC/N=C/c1cc2cc(OC)ccc2nc1Cl.O
InChIInChI=1S/C12H11ClN2O.H2O/c1-14-7-9-5-8-6-10(16-2)3-4-11(8)15-12(9)13;/h3-7H,1-2H3;1H2/b14-7+;
InChIKeyOTGHCRBTERPTAS-FJUODKGNSA-N
XLogP2.12
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol
CID 169456488
(Z)-1-(2-chloro-6-methoxyquinolin-3-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanimine
CID 9012708
2-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]isoindole-1,3-dione
CID 9072493
N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]cyclopropanecarboxamide
CID 9234987
2-chloro-N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 9016382
2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 1285509
2-chloro-3-(fluoromethyl)-6-methoxyquinoline
CID 163369933
N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 170903101
CID 71551368
CID 71551368
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 5390979
2-chloro-6-methoxy-3-propylquinoline
CID 63231530
1-(2,4-dimethoxyphenyl)-N-methylmethanimine
CID 518060

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate?
The IUPAC name of 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate (CID 166706707) is 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate.
What is the SMILES notation for 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate?
The canonical SMILES for 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate is C/N=C/c1cc2cc(OC)ccc2nc1Cl.O.
What is the InChIKey of 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate?
The InChIKey is OTGHCRBTERPTAS-FJUODKGNSA-N. The full InChI is InChI=1S/C12H11ClN2O.H2O/c1-14-7-9-5-8-6-10(16-2)3-4-11(8)15-12(9)13;/h3-7H,1-2H3;1H2/b14-7+;.
What are the key properties of 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate?
1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate has a molecular weight of 252.70 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate is sourced from PubChem (CID 166706707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).