6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione

C18H16N2O6 — CID 23656610

IUPAC6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccccc3[N+](=O)[O-])c(C)n(C)c2C1=O
InChIInChI=1S/C18H16N2O6/c1-10-11(9-26-14-7-5-4-6-12(14)20(23)24)16-13(21)8-15(25-3)18(22)17(16)19(10)2/h4-8H,9H2,1-3H3
InChIKeyRSWXGMNKKRMXSO-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.73
Rot. Bonds5

About 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione

6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione (PubChem CID 23656610) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione.

Molecular Properties

Compound Name6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
PubChem CID23656610
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(COc3ccccc3[N+](=O)[O-])c(C)n(C)c2C1=O
InChIInChI=1S/C18H16N2O6/c1-10-11(9-26-14-7-5-4-6-12(14)20(23)24)16-13(21)8-15(25-3)18(22)17(16)19(10)2/h4-8H,9H2,1-3H3
InChIKeyRSWXGMNKKRMXSO-UHFFFAOYSA-N
XLogP2.73
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 59638937
6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80654595
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione
CID 56983905
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1040215
[6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-yl]hydrazine
CID 80656024
4-methylsulfonyl-N'-[2-(2-nitrophenoxy)acetyl]benzohydrazide
CID 26887625
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
CID 7696267
5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione
CID 10574750
4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
CID 75484418
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione?
The IUPAC name of 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione (CID 23656610) is 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione.
What is the SMILES notation for 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione?
The canonical SMILES for 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione is COC1=CC(=O)c2c(COc3ccccc3[N+](=O)[O-])c(C)n(C)c2C1=O.
What is the InChIKey of 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione?
The InChIKey is RSWXGMNKKRMXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-10-11(9-26-14-7-5-4-6-12(14)20(23)24)16-13(21)8-15(25-3)18(22)17(16)19(10)2/h4-8H,9H2,1-3H3.
What are the key properties of 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione?
6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione has a molecular weight of 356.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2-dimethyl-3-[(2-nitrophenoxy)methyl]indole-4,7-dione is sourced from PubChem (CID 23656610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).