N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide

C18H15ClN2O2 — CID 151211867

IUPACN-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide
SMILESCOc1ccc2cc(/C=[N+](\[O-])Cc3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C18H15ClN2O2/c1-23-16-8-7-14-9-15(18(19)20-17(14)10-16)12-21(22)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b21-12-
InChIKeyNKLKEFPEKOXBQU-MTJSOVHGSA-N
MW326.78 g/mol
LogP4.03
Rot. Bonds4

About N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide

N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide (PubChem CID 151211867) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide
PubChem CID151211867
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC NameN-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide
SMILESCOc1ccc2cc(/C=[N+](\[O-])Cc3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C18H15ClN2O2/c1-23-16-8-7-14-9-15(18(19)20-17(14)10-16)12-21(22)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b21-12-
InChIKeyNKLKEFPEKOXBQU-MTJSOVHGSA-N
XLogP4.03
TPSA48.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.03
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide?
The IUPAC name of N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide (CID 151211867) is N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide.
What is the SMILES notation for N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide?
The canonical SMILES for N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide is COc1ccc2cc(/C=[N+](\[O-])Cc3ccccc3)c(Cl)nc2c1.
What is the InChIKey of N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide?
The InChIKey is NKLKEFPEKOXBQU-MTJSOVHGSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-23-16-8-7-14-9-15(18(19)20-17(14)10-16)12-21(22)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b21-12-.
What are the key properties of N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide?
N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide has a molecular weight of 326.78 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-chloro-7-methoxyquinolin-3-yl)methanimine oxide is sourced from PubChem (CID 151211867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).