2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one

C15H7ClF3NO2 — CID 44817751

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)c(C(F)(F)F)c2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C15H7ClF3NO2/c16-11-6-5-8(7-10(11)15(17,18)19)13-14(21)9-3-1-2-4-12(9)20(13)22/h1-7H
InChIKeyIMYYOEQBWJQEAO-UHFFFAOYSA-N
MW325.67 g/mol
LogP4.19
Rot. Bonds1

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one

2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one (PubChem CID 44817751) has the molecular formula C15H7ClF3NO2 and a molecular weight of 325.67 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one
PubChem CID44817751
Molecular FormulaC15H7ClF3NO2
Molecular Weight325.67 g/mol
Exact Mass325.01
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)c(C(F)(F)F)c2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C15H7ClF3NO2/c16-11-6-5-8(7-10(11)15(17,18)19)13-14(21)9-3-1-2-4-12(9)20(13)22/h1-7H
InChIKeyIMYYOEQBWJQEAO-UHFFFAOYSA-N
XLogP4.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one (CID 44817751) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one is O=C1C(c2ccc(Cl)c(C(F)(F)F)c2)=[N+]([O-])c2ccccc21.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one?
The InChIKey is IMYYOEQBWJQEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO2/c16-11-6-5-8(7-10(11)15(17,18)19)13-14(21)9-3-1-2-4-12(9)20(13)22/h1-7H.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one?
2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one has a molecular weight of 325.67 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 44817751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).