3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene

C12H8Cl2N2O4 — CID 156775484

IUPAC3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])C(Cl)(c2ccccc2)C=C1Cl
InChIInChI=1S/C12H8Cl2N2O4/c13-9-7-12(14,8-4-2-1-3-5-8)11(16(19)20)6-10(9)15(17)18/h1-7,11H
InChIKeyQKSUNMKXSKPDHI-UHFFFAOYSA-N
MW315.11 g/mol
LogP3.06
Rot. Bonds3

About 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene

3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene (PubChem CID 156775484) has the molecular formula C12H8Cl2N2O4 and a molecular weight of 315.11 g/mol. Its IUPAC name is 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene
PubChem CID156775484
Molecular FormulaC12H8Cl2N2O4
Molecular Weight315.11 g/mol
Exact Mass313.99
IUPAC Name3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])C(Cl)(c2ccccc2)C=C1Cl
InChIInChI=1S/C12H8Cl2N2O4/c13-9-7-12(14,8-4-2-1-3-5-8)11(16(19)20)6-10(9)15(17)18/h1-7,11H
InChIKeyQKSUNMKXSKPDHI-UHFFFAOYSA-N
XLogP3.06
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene?
The IUPAC name of 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene (CID 156775484) is 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene?
The canonical SMILES for 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene is O=[N+]([O-])C1=CC([N+](=O)[O-])C(Cl)(c2ccccc2)C=C1Cl.
What is the InChIKey of 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene?
The InChIKey is QKSUNMKXSKPDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O4/c13-9-7-12(14,8-4-2-1-3-5-8)11(16(19)20)6-10(9)15(17)18/h1-7,11H.
What are the key properties of 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene?
3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene has a molecular weight of 315.11 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,6-dinitro-5-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 156775484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).