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

C15H12ClF3N4O2 — CID 59754208

IUPAC4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC/C(=N/O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H12ClF3N4O2/c1-7-10(3-2-8(6-20)11(7)16)23-13(15(17,18)19)12-9(21-25)4-5-22(12)14(23)24/h2-3,12-13,25H,4-5H2,1H3/b21-9-/t12-,13-/m0/s1
InChIKeyZVGBAHFJEGVFHS-YYZPVKLSSA-N
MW372.73 g/mol
LogP3.30
Rot. Bonds1

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

4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 59754208) has the molecular formula C15H12ClF3N4O2 and a molecular weight of 372.73 g/mol. Its IUPAC name is 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID59754208
Molecular FormulaC15H12ClF3N4O2
Molecular Weight372.73 g/mol
Exact Mass372.06
IUPAC Name4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC/C(=N/O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H12ClF3N4O2/c1-7-10(3-2-8(6-20)11(7)16)23-13(15(17,18)19)12-9(21-25)4-5-22(12)14(23)24/h2-3,12-13,25H,4-5H2,1H3/b21-9-/t12-,13-/m0/s1
InChIKeyZVGBAHFJEGVFHS-YYZPVKLSSA-N
XLogP3.30
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 59754208) is 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-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,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)N3CC/C(=N/O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is ZVGBAHFJEGVFHS-YYZPVKLSSA-N. The full InChI is InChI=1S/C15H12ClF3N4O2/c1-7-10(3-2-8(6-20)11(7)16)23-13(15(17,18)19)12-9(21-25)4-5-22(12)14(23)24/h2-3,12-13,25H,4-5H2,1H3/b21-9-/t12-,13-/m0/s1.
What are the key properties of 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 372.73 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 59754208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).