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

C15H11ClF3N3O2 — CID 59754221

IUPAC2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CCC(=O)C3[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-ABLWVSNPSA-N
MW357.72 g/mol
LogP3.03
Rot. Bonds1

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

2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile (PubChem CID 59754221) has the molecular formula C15H11ClF3N3O2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
PubChem CID59754221
Molecular FormulaC15H11ClF3N3O2
Molecular Weight357.72 g/mol
Exact Mass357.05
IUPAC Name2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CCC(=O)C3[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-ABLWVSNPSA-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 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile (CID 59754221) is 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)N3CCC(=O)C3[C@H]2C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The InChIKey is KXHDDVWBHLMRLZ-ABLWVSNPSA-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 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-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 2-chloro-4-[(1S)-3,7-dioxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 59754221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).