3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C17H13F3N2O5 — CID 90870916

IUPAC3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1CC2CCC1c1c2c(O)n(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)10-6-8(2-4-11(10)22(26)27)21-15(24)13-7-1-3-9(12(23)5-7)14(13)16(21)25/h2,4,6-7,9,24-25H,1,3,5H2
InChIKeyKKAZQNIHWBRKDQ-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.75
Rot. Bonds2

About 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90870916) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90870916
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1CC2CCC1c1c2c(O)n(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)10-6-8(2-4-11(10)22(26)27)21-15(24)13-7-1-3-9(12(23)5-7)14(13)16(21)25/h2,4,6-7,9,24-25H,1,3,5H2
InChIKeyKKAZQNIHWBRKDQ-UHFFFAOYSA-N
XLogP3.75
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90870916) is 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is O=C1CC2CCC1c1c2c(O)n(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is KKAZQNIHWBRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-17(19,20)10-6-8(2-4-11(10)22(26)27)21-15(24)13-7-1-3-9(12(23)5-7)14(13)16(21)25/h2,4,6-7,9,24-25H,1,3,5H2.
What are the key properties of 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 382.29 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90870916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).