ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate

C9H11F2N3O2 — CID 118614652

IUPACethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(n1C(F)F)CNC2
InChIInChI=1S/C9H11F2N3O2/c1-2-16-8(15)7-13-5-3-12-4-6(5)14(7)9(10)11/h9,12H,2-4H2,1H3
InChIKeyKXQPJUQDRFXSAV-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.06
Rot. Bonds3

About ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate

ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate (PubChem CID 118614652) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate
PubChem CID118614652
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Nameethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(n1C(F)F)CNC2
InChIInChI=1S/C9H11F2N3O2/c1-2-16-8(15)7-13-5-3-12-4-6(5)14(7)9(10)11/h9,12H,2-4H2,1H3
InChIKeyKXQPJUQDRFXSAV-UHFFFAOYSA-N
XLogP1.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate (CID 118614652) is ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate is CCOC(=O)c1nc2c(n1C(F)F)CNC2.
What is the InChIKey of ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate?
The InChIKey is KXQPJUQDRFXSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c1-2-16-8(15)7-13-5-3-12-4-6(5)14(7)9(10)11/h9,12H,2-4H2,1H3.
What are the key properties of ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate?
ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate has a molecular weight of 231.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate is sourced from PubChem (CID 118614652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).