5,5-dinitro-2-phenylcyclohexa-1,3-diene

C12H10N2O4 — CID 77134662

IUPAC5,5-dinitro-2-phenylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC(c2ccccc2)=CC1
InChIInChI=1S/C12H10N2O4/c15-13(16)12(14(17)18)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyLRFIEBBRCOXHRI-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.28
Rot. Bonds3

About 5,5-dinitro-2-phenylcyclohexa-1,3-diene

5,5-dinitro-2-phenylcyclohexa-1,3-diene (PubChem CID 77134662) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5,5-dinitro-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dinitro-2-phenylcyclohexa-1,3-diene
PubChem CID77134662
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5,5-dinitro-2-phenylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC(c2ccccc2)=CC1
InChIInChI=1S/C12H10N2O4/c15-13(16)12(14(17)18)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyLRFIEBBRCOXHRI-UHFFFAOYSA-N
XLogP2.28
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 5,5-dinitro-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5,5-dinitro-2-phenylcyclohexa-1,3-diene (CID 77134662) is 5,5-dinitro-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dinitro-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-dinitro-2-phenylcyclohexa-1,3-diene is O=[N+]([O-])C1([N+](=O)[O-])C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5,5-dinitro-2-phenylcyclohexa-1,3-diene?
The InChIKey is LRFIEBBRCOXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-13(16)12(14(17)18)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 5,5-dinitro-2-phenylcyclohexa-1,3-diene?
5,5-dinitro-2-phenylcyclohexa-1,3-diene has a molecular weight of 246.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dinitro-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 77134662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).