2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one

C12H10N2O4 — CID 69155684

IUPAC2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one
SMILESCN1Cc2c(ccc3c2C=C([N+](=O)[O-])CO3)C1=O
InChIInChI=1S/C12H10N2O4/c1-13-5-10-8(12(13)15)2-3-11-9(10)4-7(6-18-11)14(16)17/h2-4H,5-6H2,1H3
InChIKeyUZYAOORSSYRRJK-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.28
Rot. Bonds1

About 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one

2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one (PubChem CID 69155684) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one.

Molecular Properties

Compound Name2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one
PubChem CID69155684
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one
SMILESCN1Cc2c(ccc3c2C=C([N+](=O)[O-])CO3)C1=O
InChIInChI=1S/C12H10N2O4/c1-13-5-10-8(12(13)15)2-3-11-9(10)4-7(6-18-11)14(16)17/h2-4H,5-6H2,1H3
InChIKeyUZYAOORSSYRRJK-UHFFFAOYSA-N
XLogP1.28
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
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 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one?
The IUPAC name of 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one (CID 69155684) is 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one.
What is the SMILES notation for 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one?
The canonical SMILES for 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one is CN1Cc2c(ccc3c2C=C([N+](=O)[O-])CO3)C1=O.
What is the InChIKey of 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one?
The InChIKey is UZYAOORSSYRRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-13-5-10-8(12(13)15)2-3-11-9(10)4-7(6-18-11)14(16)17/h2-4H,5-6H2,1H3.
What are the key properties of 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one?
2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one has a molecular weight of 246.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-nitro-1,7-dihydropyrano[3,2-e]isoindol-3-one is sourced from PubChem (CID 69155684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).