1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline

C13H16N2O4 — CID 174628553

IUPAC1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline
SMILESC=CC1c2cc(OC)c(OC)cc2CCN1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-4-11-10-8-13(19-3)12(18-2)7-9(10)5-6-14(11)15(16)17/h4,7-8,11H,1,5-6H2,2-3H3
InChIKeyUFVSNCJGGCCNIY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.98
Rot. Bonds4

About 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline

1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 174628553) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID174628553
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline
SMILESC=CC1c2cc(OC)c(OC)cc2CCN1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-4-11-10-8-13(19-3)12(18-2)7-9(10)5-6-14(11)15(16)17/h4,7-8,11H,1,5-6H2,2-3H3
InChIKeyUFVSNCJGGCCNIY-UHFFFAOYSA-N
XLogP1.98
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706
(1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 169301963
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea
CID 42825327
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
CID 10991879
prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
CID 161386533
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline (CID 174628553) is 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline is C=CC1c2cc(OC)c(OC)cc2CCN1[N+](=O)[O-].
What is the InChIKey of 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is UFVSNCJGGCCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-11-10-8-13(19-3)12(18-2)7-9(10)5-6-14(11)15(16)17/h4,7-8,11H,1,5-6H2,2-3H3.
What are the key properties of 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline?
1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 264.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).