5-methyl-1,5-dinitrocyclohexa-1,3-diene

C7H8N2O4 — CID 87587883

IUPAC5-methyl-1,5-dinitrocyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8N2O4/c1-7(9(12)13)4-2-3-6(5-7)8(10)11/h2-4H,5H2,1H3
InChIKeyHFVSZZBTJBGNDU-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.14
Rot. Bonds2

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

5-methyl-1,5-dinitrocyclohexa-1,3-diene (PubChem CID 87587883) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 5-methyl-1,5-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-1,5-dinitrocyclohexa-1,3-diene
PubChem CID87587883
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name5-methyl-1,5-dinitrocyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8N2O4/c1-7(9(12)13)4-2-3-6(5-7)8(10)11/h2-4H,5H2,1H3
InChIKeyHFVSZZBTJBGNDU-UHFFFAOYSA-N
XLogP1.14
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1,5-dinitrocyclohexa-1,3-diene?
The IUPAC name of 5-methyl-1,5-dinitrocyclohexa-1,3-diene (CID 87587883) is 5-methyl-1,5-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-1,5-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-1,5-dinitrocyclohexa-1,3-diene is CC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1.
What is the InChIKey of 5-methyl-1,5-dinitrocyclohexa-1,3-diene?
The InChIKey is HFVSZZBTJBGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-7(9(12)13)4-2-3-6(5-7)8(10)11/h2-4H,5H2,1H3.
What are the key properties of 5-methyl-1,5-dinitrocyclohexa-1,3-diene?
5-methyl-1,5-dinitrocyclohexa-1,3-diene has a molecular weight of 184.15 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,5-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 87587883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).