tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C12H18F2N6O2 — CID 144979181

IUPACtert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(/C(N)=N/N)n(C(F)F)c2C1
InChIInChI=1S/C12H18F2N6O2/c1-12(2,3)22-11(21)19-4-6-7(5-19)20(10(13)14)9(17-6)8(15)18-16/h10H,4-5,16H2,1-3H3,(H2,15,18)
InChIKeyDBBBKRDSIVBAMR-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.11
Rot. Bonds2

About tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 144979181) has the molecular formula C12H18F2N6O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID144979181
Molecular FormulaC12H18F2N6O2
Molecular Weight316.31 g/mol
Exact Mass316.15
IUPAC Nametert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(/C(N)=N/N)n(C(F)F)c2C1
InChIInChI=1S/C12H18F2N6O2/c1-12(2,3)22-11(21)19-4-6-7(5-19)20(10(13)14)9(17-6)8(15)18-16/h10H,4-5,16H2,1-3H3,(H2,15,18)
InChIKeyDBBBKRDSIVBAMR-UHFFFAOYSA-N
XLogP1.11
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 144979181) is tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(/C(N)=N/N)n(C(F)F)c2C1.
What is the InChIKey of tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is DBBBKRDSIVBAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N6O2/c1-12(2,3)22-11(21)19-4-6-7(5-19)20(10(13)14)9(17-6)8(15)18-16/h10H,4-5,16H2,1-3H3,(H2,15,18).
What are the key properties of tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 144979181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).