5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole

C11H14N2O4 — CID 177239539

IUPAC5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole
SMILESCOCC1NCc2cc(OC)c([N+](=O)[O-])cc21
InChIInChI=1S/C11H14N2O4/c1-16-6-9-8-4-10(13(14)15)11(17-2)3-7(8)5-12-9/h3-4,9,12H,5-6H2,1-2H3
InChIKeyNHTWQHXJQXHRSC-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.39
Rot. Bonds4

About 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole

5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole (PubChem CID 177239539) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole
PubChem CID177239539
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole
SMILESCOCC1NCc2cc(OC)c([N+](=O)[O-])cc21
InChIInChI=1S/C11H14N2O4/c1-16-6-9-8-4-10(13(14)15)11(17-2)3-7(8)5-12-9/h3-4,9,12H,5-6H2,1-2H3
InChIKeyNHTWQHXJQXHRSC-UHFFFAOYSA-N
XLogP1.39
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.39
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

5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649
7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde
CID 175207421
3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 67264674
(2R)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1204071
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole (CID 177239539) is 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole is COCC1NCc2cc(OC)c([N+](=O)[O-])cc21.
What is the InChIKey of 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole?
The InChIKey is NHTWQHXJQXHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-6-9-8-4-10(13(14)15)11(17-2)3-7(8)5-12-9/h3-4,9,12H,5-6H2,1-2H3.
What are the key properties of 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole?
5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole has a molecular weight of 238.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 177239539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).