2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H16FN3O2 — CID 47184706

IUPAC2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=[N+]([O-])c1ccc(N2CCN3CCCC3C2)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-12-8-10(17(18)19)3-4-13(12)16-7-6-15-5-1-2-11(15)9-16/h3-4,8,11H,1-2,5-7,9H2
InChIKeyBSMJJYKJFZGDOH-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.02
Rot. Bonds2

About 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 47184706) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID47184706
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=[N+]([O-])c1ccc(N2CCN3CCCC3C2)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-12-8-10(17(18)19)3-4-13(12)16-7-6-15-5-1-2-11(15)9-16/h3-4,8,11H,1-2,5-7,9H2
InChIKeyBSMJJYKJFZGDOH-UHFFFAOYSA-N
XLogP2.02
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluorophenyl]methanol
CID 79943710
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 47184706) is 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=[N+]([O-])c1ccc(N2CCN3CCCC3C2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is BSMJJYKJFZGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-12-8-10(17(18)19)3-4-13(12)16-7-6-15-5-1-2-11(15)9-16/h3-4,8,11H,1-2,5-7,9H2.
What are the key properties of 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 265.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 47184706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).