1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene

C12H8Cl2FNO2 — CID 174857754

IUPAC1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C=C(Cl)C(c2ccccc2)=C(Cl)C1
InChIInChI=1S/C12H8Cl2FNO2/c13-9-6-12(15,16(17)18)7-10(14)11(9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyBRBHVCNXCVGSBC-UHFFFAOYSA-N
MW288.10 g/mol
LogP4.11
Rot. Bonds2

About 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene

1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene (PubChem CID 174857754) has the molecular formula C12H8Cl2FNO2 and a molecular weight of 288.10 g/mol. Its IUPAC name is 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene
PubChem CID174857754
Molecular FormulaC12H8Cl2FNO2
Molecular Weight288.10 g/mol
Exact Mass286.99
IUPAC Name1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C=C(Cl)C(c2ccccc2)=C(Cl)C1
InChIInChI=1S/C12H8Cl2FNO2/c13-9-6-12(15,16(17)18)7-10(14)11(9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyBRBHVCNXCVGSBC-UHFFFAOYSA-N
XLogP4.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene (CID 174857754) is 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene is O=[N+]([O-])C1(F)C=C(Cl)C(c2ccccc2)=C(Cl)C1.
What is the InChIKey of 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene?
The InChIKey is BRBHVCNXCVGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FNO2/c13-9-6-12(15,16(17)18)7-10(14)11(9)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene?
1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene has a molecular weight of 288.10 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 174857754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).