1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline

C17H12ClFN2O4 — CID 166065840

IUPAC1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1cccc2ccnc(Cl)c12
InChIInChI=1S/C17H12ClFN2O4/c1-24-14-7-12(19)13(21(22)23)8-15(14)25-9-11-4-2-3-10-5-6-20-17(18)16(10)11/h2-8H,9H2,1H3
InChIKeyCVLCIURDXZNFPK-UHFFFAOYSA-N
MW362.74 g/mol
LogP4.52
Rot. Bonds5

About 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline

1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline (PubChem CID 166065840) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline.

Molecular Properties

Compound Name1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
PubChem CID166065840
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1cccc2ccnc(Cl)c12
InChIInChI=1S/C17H12ClFN2O4/c1-24-14-7-12(19)13(21(22)23)8-15(14)25-9-11-4-2-3-10-5-6-20-17(18)16(10)11/h2-8H,9H2,1H3
InChIKeyCVLCIURDXZNFPK-UHFFFAOYSA-N
XLogP4.52
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]quinoline
CID 166065865
2-chloro-3-[(2,5-difluoro-4-nitrophenoxy)methyl]pyridine
CID 63597772
5-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
CID 166065720
4-chloro-7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 166065842
1-chloro-5,6-dimethoxy-8-nitroisoquinoline
CID 82571494
2-chloro-3-[(4-methoxy-3-nitrophenoxy)methyl]pyridine
CID 103201604
6,7-difluoro-5-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]quinoxaline
CID 166065924
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573
8-[(4-chloro-2-nitrophenoxy)methyl]-6-fluoroquinoline
CID 38829933
2-fluoro-5-(isoquinolin-8-ylmethoxy)-4-methoxyaniline
CID 166065965
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052

Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
The IUPAC name of 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline (CID 166065840) is 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline.
What is the SMILES notation for 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
The canonical SMILES for 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline is COc1cc(F)c([N+](=O)[O-])cc1OCc1cccc2ccnc(Cl)c12.
What is the InChIKey of 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
The InChIKey is CVLCIURDXZNFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-24-14-7-12(19)13(21(22)23)8-15(14)25-9-11-4-2-3-10-5-6-20-17(18)16(10)11/h2-8H,9H2,1H3.
What are the key properties of 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline?
1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline has a molecular weight of 362.74 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline is sourced from PubChem (CID 166065840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).