5-nitro-5-propylcyclohexa-1,3-diene

C9H13NO2 — CID 141195168

IUPAC5-nitro-5-propylcyclohexa-1,3-diene
SMILESCCCC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C9H13NO2/c1-2-6-9(10(11)12)7-4-3-5-8-9/h3-5,7H,2,6,8H2,1H3
InChIKeyWUGSRLBVJOUOML-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.32
Rot. Bonds3

About 5-nitro-5-propylcyclohexa-1,3-diene

5-nitro-5-propylcyclohexa-1,3-diene (PubChem CID 141195168) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-nitro-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-nitro-5-propylcyclohexa-1,3-diene
PubChem CID141195168
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5-nitro-5-propylcyclohexa-1,3-diene
SMILESCCCC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C9H13NO2/c1-2-6-9(10(11)12)7-4-3-5-8-9/h3-5,7H,2,6,8H2,1H3
InChIKeyWUGSRLBVJOUOML-UHFFFAOYSA-N
XLogP2.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-5-propylcyclohexa-1,3-diene?
The IUPAC name of 5-nitro-5-propylcyclohexa-1,3-diene (CID 141195168) is 5-nitro-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-nitro-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-nitro-5-propylcyclohexa-1,3-diene is CCCC1([N+](=O)[O-])C=CC=CC1.
What is the InChIKey of 5-nitro-5-propylcyclohexa-1,3-diene?
The InChIKey is WUGSRLBVJOUOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-6-9(10(11)12)7-4-3-5-8-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 5-nitro-5-propylcyclohexa-1,3-diene?
5-nitro-5-propylcyclohexa-1,3-diene has a molecular weight of 167.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 141195168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).