6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline

C17H14N2O4 — CID 10781241

IUPAC6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
SMILESCOc1cc2ccnc(-c3ccccc3[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C17H14N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-10H,1-2H3
InChIKeyZWGLMQFUBZZOLU-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.83
Rot. Bonds4

About 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline

6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline (PubChem CID 10781241) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
PubChem CID10781241
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
SMILESCOc1cc2ccnc(-c3ccccc3[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C17H14N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-10H,1-2H3
InChIKeyZWGLMQFUBZZOLU-UHFFFAOYSA-N
XLogP3.83
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
CID 71518068
1-(2,3-dimethoxyphenyl)-6,7-dimethoxyisoquinoline;hydrochloride
CID 3029064
5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline
CID 15696656
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
6,7-dimethoxy-1-(4-methylphenyl)isoquinoline
CID 46915406
6,7-dimethoxy-1-methylisoquinoline
CID 20725
11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 50908785
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol
CID 141407344
3-nitro-2-[2-[2-(3-nitro-2-pyridinyl)phenoxy]phenyl]pyridine
CID 175178315
1-(6,7-dimethoxyisoquinolin-1-yl)-6,7-dimethoxyisoquinoline;1H-imidazole
CID 118421351

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline (CID 10781241) is 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline is COc1cc2ccnc(-c3ccccc3[N+](=O)[O-])c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline?
The InChIKey is ZWGLMQFUBZZOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-15-9-11-7-8-18-17(13(11)10-16(15)23-2)12-5-3-4-6-14(12)19(20)21/h3-10H,1-2H3.
What are the key properties of 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline?
6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline has a molecular weight of 310.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline is sourced from PubChem (CID 10781241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).