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

C9H13NO2 — CID 129312910

IUPAC3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCCC1=CC(C)CC([N+](=O)[O-])=C1
InChIInChI=1S/C9H13NO2/c1-3-8-4-7(2)5-9(6-8)10(11)12/h4,6-7H,3,5H2,1-2H3
InChIKeyXVPBFLSFPMQDKV-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.52
Rot. Bonds2

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

3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene (PubChem CID 129312910) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene
PubChem CID129312910
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCCC1=CC(C)CC([N+](=O)[O-])=C1
InChIInChI=1S/C9H13NO2/c1-3-8-4-7(2)5-9(6-8)10(11)12/h4,6-7H,3,5H2,1-2H3
InChIKeyXVPBFLSFPMQDKV-UHFFFAOYSA-N
XLogP2.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.52
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

(R)-2-Nitro-p-mentha-1,5-diene
CID 131751912
Methylnitrocyclo-hexadiene
CID 14111339
2.4.6-Trinitroxylol
CID 53422859
1-Ethyl-4-nitrocyclopenta-1,3-diene
CID 68035211
p-Nitrocymene
CID 129635166
5-Fluoro-1-methyl-4-nitrocyclohexa-1,3-diene
CID 68230697
1-Fluoro-3-nitrotoluene
CID 69422064
2-Fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
CID 89028210
2-Fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 89051061
(5R)-2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 89363628
1,5-Difluoro-6-methyl-4-nitrocyclohexa-1,3-diene
CID 126490521
6-Methyl-1-nitro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 141946930

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene (CID 129312910) is 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene is CCC1=CC(C)CC([N+](=O)[O-])=C1.
What is the InChIKey of 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene?
The InChIKey is XVPBFLSFPMQDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8-4-7(2)5-9(6-8)10(11)12/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene?
3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene has a molecular weight of 167.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 129312910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).