N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine

C10H8ClN2O3- — CID 170144534

IUPACN-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine
SMILESCOc1cc2ccnc(Cl)c2cc1N([O-])O
InChIInChI=1S/C10H8ClN2O3/c1-16-9-4-6-2-3-12-10(11)7(6)5-8(9)13(14)15/h2-5,14H,1H3/q-1
InChIKeyAWFYVQCAYJTBEO-UHFFFAOYSA-N
MW239.64 g/mol
LogP2.59
Rot. Bonds2

About N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine

N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine (PubChem CID 170144534) has the molecular formula C10H8ClN2O3- and a molecular weight of 239.64 g/mol. Its IUPAC name is N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine
PubChem CID170144534
Molecular FormulaC10H8ClN2O3-
Molecular Weight239.64 g/mol
Exact Mass239.02
IUPAC NameN-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine
SMILESCOc1cc2ccnc(Cl)c2cc1N([O-])O
InChIInChI=1S/C10H8ClN2O3/c1-16-9-4-6-2-3-12-10(11)7(6)5-8(9)13(14)15/h2-5,14H,1H3/q-1
InChIKeyAWFYVQCAYJTBEO-UHFFFAOYSA-N
XLogP2.59
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxyisoquinoline
CID 11040978
4-Chloro-8-methoxyquinoline
CID 12336662
1-Chloro-8-methoxyisoquinoline
CID 13820645
3-Chloro-8-methoxyisoquinoline
CID 14589577
US9034303, O-Methyl-M30
CID 56832884
7-Methoxy-8-nitroisoquinoline
CID 820619
3-Chloro-6,7-dimethoxyisoquinoline
CID 12243911
1-Chloro-6,7-dimethoxyisoquinoline
CID 10640708
3-Chloro-6-methoxyisoquinoline
CID 53407774
1-Chloro-7-methoxyisoquinoline
CID 22250181
1-Chloro-5-methoxyisoquinoline
CID 21889787
1-Chloro-7-fluoro-6-methoxyisoquinoline
CID 21889843

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine?
The IUPAC name of N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine (CID 170144534) is N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine.
What is the SMILES notation for N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine?
The canonical SMILES for N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine is COc1cc2ccnc(Cl)c2cc1N([O-])O.
What is the InChIKey of N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine?
The InChIKey is AWFYVQCAYJTBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN2O3/c1-16-9-4-6-2-3-12-10(11)7(6)5-8(9)13(14)15/h2-5,14H,1H3/q-1.
What are the key properties of N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine?
N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine has a molecular weight of 239.64 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-methoxyisoquinolin-7-yl)-N-oxidohydroxylamine is sourced from PubChem (CID 170144534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).