3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile

C15H7Cl3N2O — CID 14435236

IUPAC3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2ccccc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl3N2O/c16-11-5-8(6-12(17)14(11)18)20-13(7-19)9-3-1-2-4-10(9)15(20)21/h1-6,13H
InChIKeyQLAMZYZHSBDTPL-UHFFFAOYSA-N
MW337.59 g/mol
LogP4.87
Rot. Bonds1

About 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile

3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile (PubChem CID 14435236) has the molecular formula C15H7Cl3N2O and a molecular weight of 337.59 g/mol. Its IUPAC name is 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile
PubChem CID14435236
Molecular FormulaC15H7Cl3N2O
Molecular Weight337.59 g/mol
Exact Mass335.96
IUPAC Name3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2ccccc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl3N2O/c16-11-5-8(6-12(17)14(11)18)20-13(7-19)9-3-1-2-4-10(9)15(20)21/h1-6,13H
InChIKeyQLAMZYZHSBDTPL-UHFFFAOYSA-N
XLogP4.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 134087841
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 134093174
2-(2-hydroxyphenyl)-3-oxo-6-phenoxy-1H-isoindole-1-carbonitrile
CID 110449418
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one
CID 132539406
4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449210
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448676
3-methyl-2-phenyl-3H-isoindol-1-one
CID 77321991
4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448506
2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one
CID 46256617
2-(3-chloro-4-methylphenyl)-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4120593

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile (CID 14435236) is 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile is N#CC1c2ccccc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile?
The InChIKey is QLAMZYZHSBDTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3N2O/c16-11-5-8(6-12(17)14(11)18)20-13(7-19)9-3-1-2-4-10(9)15(20)21/h1-6,13H.
What are the key properties of 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile?
3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile has a molecular weight of 337.59 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 14435236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).