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

C7H9NO2 — CID 18398413

IUPAC5-methyl-5-nitrocyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C7H9NO2/c1-7(8(9)10)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyCZEVYBDBEQCIDJ-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.54
Rot. Bonds1

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

5-methyl-5-nitrocyclohexa-1,3-diene (PubChem CID 18398413) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 5-methyl-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-nitrocyclohexa-1,3-diene
PubChem CID18398413
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name5-methyl-5-nitrocyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C7H9NO2/c1-7(8(9)10)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyCZEVYBDBEQCIDJ-UHFFFAOYSA-N
XLogP1.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.54
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-methyl-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-nitrocyclohexa-1,3-diene (CID 18398413) is 5-methyl-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-nitrocyclohexa-1,3-diene is CC1([N+](=O)[O-])C=CC=CC1.
What is the InChIKey of 5-methyl-5-nitrocyclohexa-1,3-diene?
The InChIKey is CZEVYBDBEQCIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-7(8(9)10)5-3-2-4-6-7/h2-5H,6H2,1H3.
What are the key properties of 5-methyl-5-nitrocyclohexa-1,3-diene?
5-methyl-5-nitrocyclohexa-1,3-diene has a molecular weight of 139.15 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 18398413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).