1,2-dimethyl-4-nitrocyclohexa-1,4-diene

C8H11NO2 — CID 11378611

IUPAC1,2-dimethyl-4-nitrocyclohexa-1,4-diene
SMILESCC1=C(C)CC([N+](=O)[O-])=CC1
InChIInChI=1S/C8H11NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h4H,3,5H2,1-2H3
InChIKeyTXQQOUZIYJCZLI-UHFFFAOYSA-N
MW153.18 g/mol
LogP2.28
Rot. Bonds1

About 1,2-dimethyl-4-nitrocyclohexa-1,4-diene

1,2-dimethyl-4-nitrocyclohexa-1,4-diene (PubChem CID 11378611) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitrocyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2-dimethyl-4-nitrocyclohexa-1,4-diene
PubChem CID11378611
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1,2-dimethyl-4-nitrocyclohexa-1,4-diene
SMILESCC1=C(C)CC([N+](=O)[O-])=CC1
InChIInChI=1S/C8H11NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h4H,3,5H2,1-2H3
InChIKeyTXQQOUZIYJCZLI-UHFFFAOYSA-N
XLogP2.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 1,2-dimethyl-4-nitrocyclohexa-1,4-diene?
The IUPAC name of 1,2-dimethyl-4-nitrocyclohexa-1,4-diene (CID 11378611) is 1,2-dimethyl-4-nitrocyclohexa-1,4-diene.
What is the SMILES notation for 1,2-dimethyl-4-nitrocyclohexa-1,4-diene?
The canonical SMILES for 1,2-dimethyl-4-nitrocyclohexa-1,4-diene is CC1=C(C)CC([N+](=O)[O-])=CC1.
What is the InChIKey of 1,2-dimethyl-4-nitrocyclohexa-1,4-diene?
The InChIKey is TXQQOUZIYJCZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h4H,3,5H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-nitrocyclohexa-1,4-diene?
1,2-dimethyl-4-nitrocyclohexa-1,4-diene has a molecular weight of 153.18 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-nitrocyclohexa-1,4-diene is sourced from PubChem (CID 11378611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).