4-methoxy-5-nitro-2,3-dihydroisoindol-1-one

C9H8N2O4 — CID 150023508

IUPAC4-methoxy-5-nitro-2,3-dihydroisoindol-1-one
SMILESCOc1c([N+](=O)[O-])ccc2c1CNC2=O
InChIInChI=1S/C9H8N2O4/c1-15-8-6-4-10-9(12)5(6)2-3-7(8)11(13)14/h2-3H,4H2,1H3,(H,10,12)
InChIKeyDFTFSMLZZYXEFW-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.85
Rot. Bonds2

About 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one

4-methoxy-5-nitro-2,3-dihydroisoindol-1-one (PubChem CID 150023508) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-methoxy-5-nitro-2,3-dihydroisoindol-1-one
PubChem CID150023508
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name4-methoxy-5-nitro-2,3-dihydroisoindol-1-one
SMILESCOc1c([N+](=O)[O-])ccc2c1CNC2=O
InChIInChI=1S/C9H8N2O4/c1-15-8-6-4-10-9(12)5(6)2-3-7(8)11(13)14/h2-3H,4H2,1H3,(H,10,12)
InChIKeyDFTFSMLZZYXEFW-UHFFFAOYSA-N
XLogP0.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one (CID 150023508) is 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one is COc1c([N+](=O)[O-])ccc2c1CNC2=O.
What is the InChIKey of 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one?
The InChIKey is DFTFSMLZZYXEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-15-8-6-4-10-9(12)5(6)2-3-7(8)11(13)14/h2-3H,4H2,1H3,(H,10,12).
What are the key properties of 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one?
4-methoxy-5-nitro-2,3-dihydroisoindol-1-one has a molecular weight of 208.17 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-nitro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 150023508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).