2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile

C36H20ClF3N8 — CID 161152610

IUPAC2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C#N.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1C#N
InChIInChI=1S/C13H5ClF3N3.C12H7N3.C11H8N2/c14-8-3-1-7(2-4-8)11-9(5-18)10(6-19)12(20-11)13(15,16)17;1-14-11-8-15-12(10(11)7-13)9-5-3-2-4-6-9;1-12-10-7-11(13-8-10)9-5-3-2-4-6-9/h1-4,20H;2-6,8,15H;2-8,13H
InChIKeyUOWONBBVTQMOIB-UHFFFAOYSA-N
MW657.06 g/mol
LogP10.43
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile

2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile (PubChem CID 161152610) has the molecular formula C36H20ClF3N8 and a molecular weight of 657.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile
PubChem CID161152610
Molecular FormulaC36H20ClF3N8
Molecular Weight657.06 g/mol
Exact Mass656.15
IUPAC Name2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C#N.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1C#N
InChIInChI=1S/C13H5ClF3N3.C12H7N3.C11H8N2/c14-8-3-1-7(2-4-8)11-9(5-18)10(6-19)12(20-11)13(15,16)17;1-14-11-8-15-12(10(11)7-13)9-5-3-2-4-6-9;1-12-10-7-11(13-8-10)9-5-3-2-4-6-9/h1-4,20H;2-6,8,15H;2-8,13H
InChIKeyUOWONBBVTQMOIB-UHFFFAOYSA-N
XLogP10.43
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.06
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 44573233
2-(2-chloropyridin-4-yl)-3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 44573122
2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole
CID 158511050
N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine
CID 175843985
4-(4-chlorophenyl)-2,6-bis(1H-indol-3-yl)pyridine-3,5-dicarbonitrile
CID 101838755
5-(2-fluorophenyl)-N,N-bis[[5-(2-fluorophenyl)-1H-pyrrol-3-yl]methyl]-1H-pyrrol-3-amine
CID 176473492
2-[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-5-yl]-3-(1H-pyrrol-2-yl)acrylonitrile
CID 135968258
4-(4-chlorophenyl)-2,6-bis(1H-indol-3-yl)pyridine-3-carbonitrile
CID 171396100
4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-2-carbonitrile
CID 22462321
4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-1H-indole-3-carbonitrile
CID 22462324
N'-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]ethane-1,2-diamine
CID 22954132
4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118917201

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile (CID 161152610) is 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C#N.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile?
The InChIKey is UOWONBBVTQMOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF3N3.C12H7N3.C11H8N2/c14-8-3-1-7(2-4-8)11-9(5-18)10(6-19)12(20-11)13(15,16)17;1-14-11-8-15-12(10(11)7-13)9-5-3-2-4-6-9;1-12-10-7-11(13-8-10)9-5-3-2-4-6-9/h1-4,20H;2-6,8,15H;2-8,13H.
What are the key properties of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile?
2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile has a molecular weight of 657.06 g/mol, XLogP of 10.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 161152610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).