4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H18FN3O2 — CID 66207996

IUPAC4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18FN3O2/c1-2-14-13-7-16-6-9(13)8-17(14)11-3-10(15)4-12(5-11)18(19)20/h3-5,9,13-14,16H,2,6-8H2,1H3
InChIKeyCOOSJQHCHPMCRX-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.17
Rot. Bonds3

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

4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207996) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207996
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18FN3O2/c1-2-14-13-7-16-6-9(13)8-17(14)11-3-10(15)4-12(5-11)18(19)20/h3-5,9,13-14,16H,2,6-8H2,1H3
InChIKeyCOOSJQHCHPMCRX-UHFFFAOYSA-N
XLogP2.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207813
4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66279845
4-ethyl-5-(4-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208187
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
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-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285358
2-cyclopropyl-4-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1H-pyrimidin-6-one
CID 136978614
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120660892
3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314555
5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208856
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660891
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 66207609

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207996) is 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is COOSJQHCHPMCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-14-13-7-16-6-9(13)8-17(14)11-3-10(15)4-12(5-11)18(19)20/h3-5,9,13-14,16H,2,6-8H2,1H3.
What are the key properties of 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 279.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-fluoro-5-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).