1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene

C7H6N2O2 — CID 144513097

IUPAC1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene
SMILESCN1C=C=CC([N+](=O)[O-])=C=C1
InChIInChI=1S/C7H6N2O2/c1-8-5-2-3-7(4-6-8)9(10)11/h3,5-6H,1H3
InChIKeyMUZIJRHLHIESSS-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.87
Rot. Bonds1

About 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene

1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene (PubChem CID 144513097) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene.

Molecular Properties

Compound Name1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene
PubChem CID144513097
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene
SMILESCN1C=C=CC([N+](=O)[O-])=C=C1
InChIInChI=1S/C7H6N2O2/c1-8-5-2-3-7(4-6-8)9(10)11/h3,5-6H,1H3
InChIKeyMUZIJRHLHIESSS-UHFFFAOYSA-N
XLogP0.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene?
The IUPAC name of 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene (CID 144513097) is 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene.
What is the SMILES notation for 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene?
The canonical SMILES for 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene is CN1C=C=CC([N+](=O)[O-])=C=C1.
What is the InChIKey of 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene?
The InChIKey is MUZIJRHLHIESSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-8-5-2-3-7(4-6-8)9(10)11/h3,5-6H,1H3.
What are the key properties of 1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene?
1-methyl-4-nitro-1-azacyclohepta-2,3,5,6-tetraene has a molecular weight of 150.14 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-4-nitro-1-azacyclohepta-2,3,5,6-tetraene is sourced from PubChem (CID 144513097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).