2-cyclopropyl-5-nitrocyclohexa-1,3-diene

C9H11NO2 — CID 89122231

IUPAC2-cyclopropyl-5-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1C=CC(C2CC2)=CC1
InChIInChI=1S/C9H11NO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-5,7,9H,1-2,6H2
InChIKeyMRQHRAWTSARDEM-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.93
Rot. Bonds2

About 2-cyclopropyl-5-nitrocyclohexa-1,3-diene

2-cyclopropyl-5-nitrocyclohexa-1,3-diene (PubChem CID 89122231) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-cyclopropyl-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-cyclopropyl-5-nitrocyclohexa-1,3-diene
PubChem CID89122231
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-cyclopropyl-5-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1C=CC(C2CC2)=CC1
InChIInChI=1S/C9H11NO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-5,7,9H,1-2,6H2
InChIKeyMRQHRAWTSARDEM-UHFFFAOYSA-N
XLogP1.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.93
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 2-cyclopropyl-5-nitrocyclohexa-1,3-diene 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 2-cyclopropyl-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-cyclopropyl-5-nitrocyclohexa-1,3-diene (CID 89122231) is 2-cyclopropyl-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-cyclopropyl-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-cyclopropyl-5-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1C=CC(C2CC2)=CC1.
What is the InChIKey of 2-cyclopropyl-5-nitrocyclohexa-1,3-diene?
The InChIKey is MRQHRAWTSARDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-5,7,9H,1-2,6H2.
What are the key properties of 2-cyclopropyl-5-nitrocyclohexa-1,3-diene?
2-cyclopropyl-5-nitrocyclohexa-1,3-diene has a molecular weight of 165.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 89122231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).