6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

C17H16N2O4 — CID 3918709

IUPAC6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESO=[N+]([O-])c1cccc(C2NCCc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C17H16N2O4/c20-19(21)13-3-1-2-12(8-13)17-14-10-16-15(22-6-7-23-16)9-11(14)4-5-18-17/h1-3,8-10,17-18H,4-7H2
InChIKeyCKPPPENJVCOYGJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.60
Rot. Bonds2

About 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline

6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 3918709) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID3918709
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESO=[N+]([O-])c1cccc(C2NCCc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C17H16N2O4/c20-19(21)13-3-1-2-12(8-13)17-14-10-16-15(22-6-7-23-16)9-11(14)4-5-18-17/h1-3,8-10,17-18H,4-7H2
InChIKeyCKPPPENJVCOYGJ-UHFFFAOYSA-N
XLogP2.60
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047650
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
6-(6-methyl-2-pyridinyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 5094408
4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol
CID 5028165
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543748
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
8-(3-nitrophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazoline-6-thione
CID 12789485
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485288
(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 27108865

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (CID 3918709) is 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is O=[N+]([O-])c1cccc(C2NCCc3cc4c(cc32)OCCO4)c1.
What is the InChIKey of 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is CKPPPENJVCOYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-19(21)13-3-1-2-12(8-13)17-14-10-16-15(22-6-7-23-16)9-11(14)4-5-18-17/h1-3,8-10,17-18H,4-7H2.
What are the key properties of 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline?
6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 312.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 3918709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).