3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene

C13H11F2NO3 — CID 18444659

IUPAC3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene
SMILESO=[N+]([O-])C1(OC(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C13H11F2NO3/c14-12(15)19-13(16(17)18)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-9,11-12H
InChIKeyCHSJWNKXLNHQQE-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.11
Rot. Bonds4

About 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene

3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene (PubChem CID 18444659) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene
PubChem CID18444659
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene
SMILESO=[N+]([O-])C1(OC(F)F)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C13H11F2NO3/c14-12(15)19-13(16(17)18)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-9,11-12H
InChIKeyCHSJWNKXLNHQQE-UHFFFAOYSA-N
XLogP3.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene (CID 18444659) is 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene is O=[N+]([O-])C1(OC(F)F)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene?
The InChIKey is CHSJWNKXLNHQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c14-12(15)19-13(16(17)18)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-9,11-12H.
What are the key properties of 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene?
3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene has a molecular weight of 267.23 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-3-nitro-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 18444659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).