3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one

C15H7ClF3N3O3 — CID 172639983

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H7ClF3N3O3/c16-11-3-1-7(5-10(11)15(17,18)19)20-13-9-6-8(22(24)25)2-4-12(9)21-14(13)23/h1-6H,(H,20,21,23)
InChIKeyVJGHCEJDWFDNHA-UHFFFAOYSA-N
MW369.69 g/mol
LogP4.34
Rot. Bonds2

About 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one

3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one (PubChem CID 172639983) has the molecular formula C15H7ClF3N3O3 and a molecular weight of 369.69 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one
PubChem CID172639983
Molecular FormulaC15H7ClF3N3O3
Molecular Weight369.69 g/mol
Exact Mass369.01
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H7ClF3N3O3/c16-11-3-1-7(5-10(11)15(17,18)19)20-13-9-6-8(22(24)25)2-4-12(9)21-14(13)23/h1-6H,(H,20,21,23)
InChIKeyVJGHCEJDWFDNHA-UHFFFAOYSA-N
XLogP4.34
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.69
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]imino-1H-indol-2-one
CID 135672018
3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
CID 135799773
5,6-difluoro-3-(4-nitrophenyl)imino-1H-indol-2-one
CID 135981210
3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one
CID 135472416
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]-N-(4-sulfamoylphenyl)benzamide
CID 137226401
(5E)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844560
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 135838810
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
CID 135412395
5-chloro-3-(4-hydroxyphenyl)imino-1H-indol-2-one
CID 171716800

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one (CID 172639983) is 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one?
The InChIKey is VJGHCEJDWFDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3N3O3/c16-11-3-1-7(5-10(11)15(17,18)19)20-13-9-6-8(22(24)25)2-4-12(9)21-14(13)23/h1-6H,(H,20,21,23).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one has a molecular weight of 369.69 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one is sourced from PubChem (CID 172639983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).