2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile

C18H17N3O4 — CID 5041682

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile
SMILESCOc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1C#N)CC2
InChIInChI=1S/C18H17N3O4/c1-24-17-8-12-5-6-20(11-14(12)9-18(17)25-2)16-4-3-15(21(22)23)7-13(16)10-19/h3-4,7-9H,5-6,11H2,1-2H3
InChIKeyYQCMOFIKZXWLAA-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.05
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile (PubChem CID 5041682) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile
PubChem CID5041682
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile
SMILESCOc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1C#N)CC2
InChIInChI=1S/C18H17N3O4/c1-24-17-8-12-5-6-20(11-14(12)9-18(17)25-2)16-4-3-15(21(22)23)7-13(16)10-19/h3-4,7-9H,5-6,11H2,1-2H3
InChIKeyYQCMOFIKZXWLAA-UHFFFAOYSA-N
XLogP3.05
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile (CID 5041682) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile is COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1C#N)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile?
The InChIKey is YQCMOFIKZXWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-24-17-8-12-5-6-20(11-14(12)9-18(17)25-2)16-4-3-15(21(22)23)7-13(16)10-19/h3-4,7-9H,5-6,11H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile has a molecular weight of 339.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 5041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).