4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol

C18H18N4O10 — CID 16637957

IUPAC4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol
SMILESCOc1cc2c(c3c1OCO3)C(C)NCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO3.C6H3N3O7/c1-7-10-8(3-4-13-7)5-9(14-2)11-12(10)16-6-15-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5,7,13H,3-4,6H2,1-2H3;1-2,10H
InChIKeyPCAAACMDYGGJGP-UHFFFAOYSA-N
MW450.36 g/mol
LogP2.75
Rot. Bonds4

About 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol

4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol (PubChem CID 16637957) has the molecular formula C18H18N4O10 and a molecular weight of 450.36 g/mol. Its IUPAC name is 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol
PubChem CID16637957
Molecular FormulaC18H18N4O10
Molecular Weight450.36 g/mol
Exact Mass450.10
IUPAC Name4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol
SMILESCOc1cc2c(c3c1OCO3)C(C)NCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO3.C6H3N3O7/c1-7-10-8(3-4-13-7)5-9(14-2)11-12(10)16-6-15-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5,7,13H,3-4,6H2,1-2H3;1-2,10H
InChIKeyPCAAACMDYGGJGP-UHFFFAOYSA-N
XLogP2.75
TPSA189.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130715072
6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol
CID 71428159
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
6,8-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 62375762
6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
CID 16638153

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol?
The IUPAC name of 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol (CID 16637957) is 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol?
The canonical SMILES for 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol is COc1cc2c(c3c1OCO3)C(C)NCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol?
The InChIKey is PCAAACMDYGGJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C6H3N3O7/c1-7-10-8(3-4-13-7)5-9(14-2)11-12(10)16-6-15-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5,7,13H,3-4,6H2,1-2H3;1-2,10H.
What are the key properties of 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol?
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol has a molecular weight of 450.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 16637957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).