(1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C16H13F3N2O4 — CID 91102949

IUPAC(1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2/t7-,8+
InChIKeyDVCCDJPGAPRKGE-OCAPTIKFSA-N
MW354.28 g/mol
LogP4.18
Rot. Bonds2

About (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91102949) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91102949
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name(1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2/t7-,8+
InChIKeyDVCCDJPGAPRKGE-OCAPTIKFSA-N
XLogP4.18
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91102949) is (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)cc1C(F)(F)F.
What is the InChIKey of (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is DVCCDJPGAPRKGE-OCAPTIKFSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c17-16(18,19)10-6-9(3-4-11(10)21(24)25)20-14(22)12-7-1-2-8(5-7)13(12)15(20)23/h3-4,6-8,22-23H,1-2,5H2/t7-,8+.
What are the key properties of (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 354.28 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91102949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).