5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol

C18H14F3N3O4 — CID 68702452

IUPAC5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
SMILESCc1cc(C(F)(F)F)c(-c2ccc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2C)cn1
InChIInChI=1S/C18H14F3N3O4/c1-9-5-12(18(19,20)21)11(8-22-9)14-4-3-13(23(14)2)10-6-15(24(27)28)17(26)16(25)7-10/h3-8,25-26H,1-2H3
InChIKeyQVINKNFKKSCAJQ-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.40
Rot. Bonds3

About 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol

5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol (PubChem CID 68702452) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
PubChem CID68702452
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol
SMILESCc1cc(C(F)(F)F)c(-c2ccc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2C)cn1
InChIInChI=1S/C18H14F3N3O4/c1-9-5-12(18(19,20)21)11(8-22-9)14-4-3-13(23(14)2)10-6-15(24(27)28)17(26)16(25)7-10/h3-8,25-26H,1-2H3
InChIKeyQVINKNFKKSCAJQ-UHFFFAOYSA-N
XLogP4.40
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol (CID 68702452) is 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol is Cc1cc(C(F)(F)F)c(-c2ccc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2C)cn1.
What is the InChIKey of 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is QVINKNFKKSCAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-9-5-12(18(19,20)21)11(8-22-9)14-4-3-13(23(14)2)10-6-15(24(27)28)17(26)16(25)7-10/h3-8,25-26H,1-2H3.
What are the key properties of 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol?
5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 393.32 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 68702452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).