1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene

C7H7NO3 — CID 141352434

IUPAC1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=C([N+](=O)[O-])C1O2
InChIInChI=1S/C7H7NO3/c1-7-4-2-3-5(8(9)10)6(7)11-7/h2-4,6H,1H3
InChIKeyPHPVTFKITVDRNA-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.87
Rot. Bonds1

About 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141352434) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141352434
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=C([N+](=O)[O-])C1O2
InChIInChI=1S/C7H7NO3/c1-7-4-2-3-5(8(9)10)6(7)11-7/h2-4,6H,1H3
InChIKeyPHPVTFKITVDRNA-UHFFFAOYSA-N
XLogP0.87
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141352434) is 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC12C=CC=C([N+](=O)[O-])C1O2.
What is the InChIKey of 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is PHPVTFKITVDRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-7-4-2-3-5(8(9)10)6(7)11-7/h2-4,6H,1H3.
What are the key properties of 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 153.14 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141352434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).