1-chloro-5,6-dimethoxy-8-nitroisoquinoline

C11H9ClN2O4 — CID 82571494

IUPAC1-chloro-5,6-dimethoxy-8-nitroisoquinoline
SMILESCOc1cc([N+](=O)[O-])c2c(Cl)nccc2c1OC
InChIInChI=1S/C11H9ClN2O4/c1-17-8-5-7(14(15)16)9-6(10(8)18-2)3-4-13-11(9)12/h3-5H,1-2H3
InChIKeyILKOAMHCYURIBC-UHFFFAOYSA-N
MW268.66 g/mol
LogP2.81
Rot. Bonds3

About 1-chloro-5,6-dimethoxy-8-nitroisoquinoline

1-chloro-5,6-dimethoxy-8-nitroisoquinoline (PubChem CID 82571494) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is 1-chloro-5,6-dimethoxy-8-nitroisoquinoline.

Molecular Properties

Compound Name1-chloro-5,6-dimethoxy-8-nitroisoquinoline
PubChem CID82571494
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Name1-chloro-5,6-dimethoxy-8-nitroisoquinoline
SMILESCOc1cc([N+](=O)[O-])c2c(Cl)nccc2c1OC
InChIInChI=1S/C11H9ClN2O4/c1-17-8-5-7(14(15)16)9-6(10(8)18-2)3-4-13-11(9)12/h3-5H,1-2H3
InChIKeyILKOAMHCYURIBC-UHFFFAOYSA-N
XLogP2.81
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 52.81
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

1,2-dimethoxy-4-nitronaphthalene
CID 12579212
5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline
CID 15696656
1-chloro-8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]isoquinoline
CID 166065840
4-chloro-5-methoxy-8-nitroquinoline
CID 19592414
4-chloro-3-methoxy-2-nitropyridine
CID 118816887
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide
CID 102989249
2-chloro-3-[(4-methoxy-3-nitrophenoxy)methyl]pyridine
CID 103201604
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate
CID 170744620
6-methoxy-4-methyl-8-nitro-5-(2-phenylethoxy)quinoline
CID 571384

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6-dimethoxy-8-nitroisoquinoline?
The IUPAC name of 1-chloro-5,6-dimethoxy-8-nitroisoquinoline (CID 82571494) is 1-chloro-5,6-dimethoxy-8-nitroisoquinoline.
What is the SMILES notation for 1-chloro-5,6-dimethoxy-8-nitroisoquinoline?
The canonical SMILES for 1-chloro-5,6-dimethoxy-8-nitroisoquinoline is COc1cc([N+](=O)[O-])c2c(Cl)nccc2c1OC.
What is the InChIKey of 1-chloro-5,6-dimethoxy-8-nitroisoquinoline?
The InChIKey is ILKOAMHCYURIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c1-17-8-5-7(14(15)16)9-6(10(8)18-2)3-4-13-11(9)12/h3-5H,1-2H3.
What are the key properties of 1-chloro-5,6-dimethoxy-8-nitroisoquinoline?
1-chloro-5,6-dimethoxy-8-nitroisoquinoline has a molecular weight of 268.66 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6-dimethoxy-8-nitroisoquinoline is sourced from PubChem (CID 82571494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).