5-ethyl-5-nitrocyclohexa-1,3-diene

C8H11NO2 — CID 118364596

IUPAC5-ethyl-5-nitrocyclohexa-1,3-diene
SMILESCCC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C8H11NO2/c1-2-8(9(10)11)6-4-3-5-7-8/h3-6H,2,7H2,1H3
InChIKeyJLTRIRSZDYALDU-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.93
Rot. Bonds2

About 5-ethyl-5-nitrocyclohexa-1,3-diene

5-ethyl-5-nitrocyclohexa-1,3-diene (PubChem CID 118364596) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 5-ethyl-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-5-nitrocyclohexa-1,3-diene
PubChem CID118364596
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name5-ethyl-5-nitrocyclohexa-1,3-diene
SMILESCCC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C8H11NO2/c1-2-8(9(10)11)6-4-3-5-7-8/h3-6H,2,7H2,1H3
InChIKeyJLTRIRSZDYALDU-UHFFFAOYSA-N
XLogP1.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
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'}

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Related Compounds

1-Nitrotoluene
CID 18398413
ortho-Nitroxylol
CID 69047521
p-Nitrocymene
CID 129635166
p-Methyl-p-nitrostyrol
CID 129660021
o-Dinitro-xylene
CID 129774660
5-Fluoro-6-methyl-5-nitrocyclohexa-1,3-diene
CID 18667735
3-Fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene
CID 146970433
2-Fluoro-6-methyl-6-nitrocyclohexa-1,3-diene
CID 154414822
1-Fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene
CID 163666620
1,5-Difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene
CID 175968597
2-Iodo-1-nitrostyrene
CID 129748895
2-Nitro-2-methylhexadiene-3,5
CID 129807615

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-5-nitrocyclohexa-1,3-diene (CID 118364596) is 5-ethyl-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-5-nitrocyclohexa-1,3-diene is CCC1([N+](=O)[O-])C=CC=CC1.
What is the InChIKey of 5-ethyl-5-nitrocyclohexa-1,3-diene?
The InChIKey is JLTRIRSZDYALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-8(9(10)11)6-4-3-5-7-8/h3-6H,2,7H2,1H3.
What are the key properties of 5-ethyl-5-nitrocyclohexa-1,3-diene?
5-ethyl-5-nitrocyclohexa-1,3-diene has a molecular weight of 153.18 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 5-ethyl-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 118364596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).