7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C16H10ClF3N2O4 — CID 91048201

IUPAC7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESO=[N+]([O-])c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C16H10ClF3N2O4/c17-13-6-11(22(24)25)5-10-8-21(15(23)14(10)13)7-9-1-3-12(4-2-9)26-16(18,19)20/h1-6,8,23H,7H2
InChIKeyQXQPDSSIBNCRAQ-UHFFFAOYSA-N
MW386.71 g/mol
LogP4.86
Rot. Bonds4

About 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91048201) has the molecular formula C16H10ClF3N2O4 and a molecular weight of 386.71 g/mol. Its IUPAC name is 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91048201
Molecular FormulaC16H10ClF3N2O4
Molecular Weight386.71 g/mol
Exact Mass386.03
IUPAC Name7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESO=[N+]([O-])c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C16H10ClF3N2O4/c17-13-6-11(22(24)25)5-10-8-21(15(23)14(10)13)7-9-1-3-12(4-2-9)26-16(18,19)20/h1-6,8,23H,7H2
InChIKeyQXQPDSSIBNCRAQ-UHFFFAOYSA-N
XLogP4.86
TPSA77.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
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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Related Compounds

5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
7-Methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90704649
2-[4-[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 90715265
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566
5,7-Dichloro-2-[[4-(difluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90781008
5-(4-Methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90861329
7-Chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90876871
7-Chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90885263
7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide
CID 90928598
7-Chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90938748

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91048201) is 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is O=[N+]([O-])c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is QXQPDSSIBNCRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O4/c17-13-6-11(22(24)25)5-10-8-21(15(23)14(10)13)7-9-1-3-12(4-2-9)26-16(18,19)20/h1-6,8,23H,7H2.
What are the key properties of 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 386.71 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91048201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).