4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

C15H11ClF3N3O2 — CID 59754351

IUPAC4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CCC(=O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H11ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,12-13H,4-5H2,1H3/t12-,13-/m0/s1
InChIKeyKXHDDVWBHLMRLZ-STQMWFEESA-N
MW357.72 g/mol
LogP3.03
Rot. Bonds1

About 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 59754351) has the molecular formula C15H11ClF3N3O2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID59754351
Molecular FormulaC15H11ClF3N3O2
Molecular Weight357.72 g/mol
Exact Mass357.05
IUPAC Name4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CCC(=O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H11ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,12-13H,4-5H2,1H3/t12-,13-/m0/s1
InChIKeyKXHDDVWBHLMRLZ-STQMWFEESA-N
XLogP3.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile with MolForge

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Related Compounds

2-Chloro-3-methyl-4-((7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo(1,2-c)imidazol-2(3H)-yl)benzonitrile
CID 9882972
Imidazolin-2-one, 12a
CID 16732139
Imidazolin-2-one, 12c
CID 16732140
4-[(1S,7R,7aR)-7-Hydroxy-1-methyl-3-oxohexahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 16731514
(1S,7S,7aR)-2-Chloro-4-(7-hydroxy-1-trifluoromethyl-3-oxohexahydropyrrolo[1,2-c]imidazol-2-yl)-3-methylbenzonitrile
CID 16731844
(1S,7R,7aR)-2-Chloro-4-(7-hydroxy-1-trifluoromethyl-3-oxohexahydropyrrolo[1,2-c]imidazol-2-yl)-3-methylbenzonitrile
CID 16731845
Imidazolin-2-one, 10b
CID 16731998
Imidazolin-2-one, 8
CID 16733585
4-[(1S,7S,7aR)-7-Hydroxy-1-methyl-3-oxo-hexahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 16733766
2-chloro-4-[(7R)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
CID 9995287
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 49823417
2-chloro-4-(7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)-3-methylbenzonitrile
CID 49823418

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 59754351) is 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)N3CCC(=O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is KXHDDVWBHLMRLZ-STQMWFEESA-N. The full InChI is InChI=1S/C15H11ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)22-13(15(17,18)19)12-10(23)4-5-21(12)14(22)24/h2-3,12-13H,4-5H2,1H3/t12-,13-/m0/s1.
What are the key properties of 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 357.72 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7aR)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 59754351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).