3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene

C10H12N2O4 — CID 143078871

IUPAC3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene
SMILESCC1=C([N+](=O)[O-])C=CC(C)(C)C=C1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-7-8(11(13)14)4-5-10(2,3)6-9(7)12(15)16/h4-6H,1-3H3
InChIKeyAQKVOYKGWCMWNZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.29
Rot. Bonds2

About 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene

3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene (PubChem CID 143078871) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene
PubChem CID143078871
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene
SMILESCC1=C([N+](=O)[O-])C=CC(C)(C)C=C1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-7-8(11(13)14)4-5-10(2,3)6-9(7)12(15)16/h4-6H,1-3H3
InChIKeyAQKVOYKGWCMWNZ-UHFFFAOYSA-N
XLogP2.29
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.29
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 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene?
The IUPAC name of 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene (CID 143078871) is 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene?
The canonical SMILES for 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene is CC1=C([N+](=O)[O-])C=CC(C)(C)C=C1[N+](=O)[O-].
What is the InChIKey of 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene?
The InChIKey is AQKVOYKGWCMWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7-8(11(13)14)4-5-10(2,3)6-9(7)12(15)16/h4-6H,1-3H3.
What are the key properties of 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene?
3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene has a molecular weight of 224.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 143078871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).