N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

C18H8ClF3N2O2 — CID 135519558

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESN#C/C(=N\c1ccc(Cl)c(C(F)(F)F)c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H8ClF3N2O2/c19-13-6-5-9(7-12(13)18(20,21)22)24-14(8-23)15-16(25)10-3-1-2-4-11(10)17(15)26/h1-7,25H/b24-14+
InChIKeyPOQOLQODONMOKH-ZVHZXABRSA-N
MW376.72 g/mol
LogP5.12
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide

N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (PubChem CID 135519558) has the molecular formula C18H8ClF3N2O2 and a molecular weight of 376.72 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
PubChem CID135519558
Molecular FormulaC18H8ClF3N2O2
Molecular Weight376.72 g/mol
Exact Mass376.02
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
SMILESN#C/C(=N\c1ccc(Cl)c(C(F)(F)F)c1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H8ClF3N2O2/c19-13-6-5-9(7-12(13)18(20,21)22)24-14(8-23)15-16(25)10-3-1-2-4-11(10)17(15)26/h1-7,25H/b24-14+
InChIKeyPOQOLQODONMOKH-ZVHZXABRSA-N
XLogP5.12
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one
CID 135427639
1-hydroxy-N-(6-methoxy-3-pyridinyl)-3-oxoindene-2-carboximidoyl cyanide
CID 135458626
3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
CID 135442008
anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
CID 175116393
1-hydroxy-3-oxo-N-(pyridin-2-ylmethyl)indene-2-carboximidoyl cyanide
CID 135438579
(2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide
CID 135710061
1-hydroxy-N-(2-methoxy-4-nitrophenyl)-3-oxoindene-2-carboximidoyl cyanide
CID 135507069
N-(3,4-dichlorophenyl)benzenecarboximidoyl cyanide
CID 88798246
3-[4-chloro-3-(trifluoromethyl)phenyl]imino-1H-indol-2-one
CID 135672018
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 135595594
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 134093174

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide (CID 135519558) is N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is N#C/C(=N\c1ccc(Cl)c(C(F)(F)F)c1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
The InChIKey is POQOLQODONMOKH-ZVHZXABRSA-N. The full InChI is InChI=1S/C18H8ClF3N2O2/c19-13-6-5-9(7-12(13)18(20,21)22)24-14(8-23)15-16(25)10-3-1-2-4-11(10)17(15)26/h1-7,25H/b24-14+.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide has a molecular weight of 376.72 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide is sourced from PubChem (CID 135519558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).