1-nitrocyclohepta-1,2,4,6-tetraene

C7H5NO2 — CID 71417334

IUPAC1-nitrocyclohepta-1,2,4,6-tetraene
SMILESO=[N+]([O-])C1=C=CC=CC=C1
InChIInChI=1S/C7H5NO2/c9-8(10)7-5-3-1-2-4-6-7/h1-5H
InChIKeyUXZZWLGTGHFAMY-UHFFFAOYSA-N
MW135.12 g/mol
LogP1.43
Rot. Bonds1

About 1-nitrocyclohepta-1,2,4,6-tetraene

1-nitrocyclohepta-1,2,4,6-tetraene (PubChem CID 71417334) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1-nitrocyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name1-nitrocyclohepta-1,2,4,6-tetraene
PubChem CID71417334
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name1-nitrocyclohepta-1,2,4,6-tetraene
SMILESO=[N+]([O-])C1=C=CC=CC=C1
InChIInChI=1S/C7H5NO2/c9-8(10)7-5-3-1-2-4-6-7/h1-5H
InChIKeyUXZZWLGTGHFAMY-UHFFFAOYSA-N
XLogP1.43
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-nitrocyclohepta-1,2,4,6-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nitrocyclohepta-1,2,4,6-tetraene?
The IUPAC name of 1-nitrocyclohepta-1,2,4,6-tetraene (CID 71417334) is 1-nitrocyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 1-nitrocyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 1-nitrocyclohepta-1,2,4,6-tetraene is O=[N+]([O-])C1=C=CC=CC=C1.
What is the InChIKey of 1-nitrocyclohepta-1,2,4,6-tetraene?
The InChIKey is UXZZWLGTGHFAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c9-8(10)7-5-3-1-2-4-6-7/h1-5H.
What are the key properties of 1-nitrocyclohepta-1,2,4,6-tetraene?
1-nitrocyclohepta-1,2,4,6-tetraene has a molecular weight of 135.12 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrocyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 71417334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).