5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H21N5O2 — CID 103555039

IUPAC5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C13H21N5O2/c1-4-11-10-6-14-5-9(10)7-17(11)13-12(18(19)20)15-8(2)16(13)3/h9-11,14H,4-7H2,1-3H3
InChIKeyRSPQUDBKEQMNQS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.07
Rot. Bonds3

About 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 103555039) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID103555039
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C13H21N5O2/c1-4-11-10-6-14-5-9(10)7-17(11)13-12(18(19)20)15-8(2)16(13)3/h9-11,14H,4-7H2,1-3H3
InChIKeyRSPQUDBKEQMNQS-UHFFFAOYSA-N
XLogP1.07
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-(4-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208187
4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66279845
N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 103554932
4-ethyl-5-(3-fluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207813
4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207996
6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole
CID 66208003
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-methylpyrrolidin-3-amine
CID 103577754
1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine
CID 103555034
[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-methylpyrrolidin-2-yl]methanol
CID 103555147
5-(3,6-dimethylpyrazin-2-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210120
[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine
CID 103555008
4-ethyl-5-(1-methyltetrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208596

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 103555039) is 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1c1c([N+](=O)[O-])nc(C)n1C.
What is the InChIKey of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is RSPQUDBKEQMNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-11-10-6-14-5-9(10)7-17(11)13-12(18(19)20)15-8(2)16(13)3/h9-11,14H,4-7H2,1-3H3.
What are the key properties of 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 279.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 103555039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).