1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine

C16H23BrN4O2 — CID 133320422

IUPAC1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
SMILESCCN1CCN(C2CCN(c3ccc([N+](=O)[O-])cc3Br)C2)CC1
InChIInChI=1S/C16H23BrN4O2/c1-2-18-7-9-19(10-8-18)14-5-6-20(12-14)16-4-3-13(21(22)23)11-15(16)17/h3-4,11,14H,2,5-10,12H2,1H3
InChIKeyXWVWLCUVZFRZHA-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.57
Rot. Bonds4

About 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine

1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine (PubChem CID 133320422) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
PubChem CID133320422
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Name1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
SMILESCCN1CCN(C2CCN(c3ccc([N+](=O)[O-])cc3Br)C2)CC1
InChIInChI=1S/C16H23BrN4O2/c1-2-18-7-9-19(10-8-18)14-5-6-20(12-14)16-4-3-13(21(22)23)11-15(16)17/h3-4,11,14H,2,5-10,12H2,1H3
InChIKeyXWVWLCUVZFRZHA-UHFFFAOYSA-N
XLogP2.57
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
CID 133292746
N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
CID 133292760
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 99790458
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine?
The IUPAC name of 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine (CID 133320422) is 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine.
What is the SMILES notation for 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine?
The canonical SMILES for 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine is CCN1CCN(C2CCN(c3ccc([N+](=O)[O-])cc3Br)C2)CC1.
What is the InChIKey of 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine?
The InChIKey is XWVWLCUVZFRZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2/c1-2-18-7-9-19(10-8-18)14-5-6-20(12-14)16-4-3-13(21(22)23)11-15(16)17/h3-4,11,14H,2,5-10,12H2,1H3.
What are the key properties of 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine?
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine has a molecular weight of 383.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine is sourced from PubChem (CID 133320422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).