1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone

C9H13N3O2 — CID 118613871

IUPAC1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone
SMILESCCn1c(C(C)=O)nc2c1CN(O)C2
InChIInChI=1S/C9H13N3O2/c1-3-12-8-5-11(14)4-7(8)10-9(12)6(2)13/h14H,3-5H2,1-2H3
InChIKeyZYKXICXCNUHSHD-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.81
Rot. Bonds2

About 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone

1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone (PubChem CID 118613871) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone
PubChem CID118613871
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone
SMILESCCn1c(C(C)=O)nc2c1CN(O)C2
InChIInChI=1S/C9H13N3O2/c1-3-12-8-5-11(14)4-7(8)10-9(12)6(2)13/h14H,3-5H2,1-2H3
InChIKeyZYKXICXCNUHSHD-UHFFFAOYSA-N
XLogP0.81
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Hydroxy-3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613806
3-(Difluoromethyl)-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613839
5-Hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613867
3-(difluoromethyl)-5-hydroxy-N-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613885
2-(Difluoromethyl)-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614117
Tert-butyl 2-acetyl-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118607896
5-Hydroxy-2,3-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613800
5-Hydroxy-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613808
Methyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate
CID 118613833
5-Hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbonitrile
CID 118613835
3-Ethyl-5-hydroxy-2-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613836
N,3-diethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613840

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone?
The IUPAC name of 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone (CID 118613871) is 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone is CCn1c(C(C)=O)nc2c1CN(O)C2.
What is the InChIKey of 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone?
The InChIKey is ZYKXICXCNUHSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-12-8-5-11(14)4-7(8)10-9(12)6(2)13/h14H,3-5H2,1-2H3.
What are the key properties of 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone?
1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone has a molecular weight of 195.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone is sourced from PubChem (CID 118613871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).