1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine

C17H23N3O2 — CID 98109734

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN([C@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C17H23N3O2/c21-20(22)16-5-3-15(4-6-16)18-7-9-19(10-8-18)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14-,17+/m1/s1
InChIKeyFTJNHFOXZUGEQU-CPUCHLNUSA-N
MW301.39 g/mol
LogP2.91
Rot. Bonds3

About 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine (PubChem CID 98109734) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
PubChem CID98109734
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN([C@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C17H23N3O2/c21-20(22)16-5-3-15(4-6-16)18-7-9-19(10-8-18)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14-,17+/m1/s1
InChIKeyFTJNHFOXZUGEQU-CPUCHLNUSA-N
XLogP2.91
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.91
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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 7325644
1-(2-bicyclo[2.2.1]heptanyl)-4-phenylpiperazine
CID 2846385
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 11918868
(NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 51682555
1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-phenylpiperazine
CID 11877899
1-(2-bicyclo[2.2.1]heptanyl)-4-(3-chlorophenyl)piperazine
CID 6456424
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 129378362
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine (CID 98109734) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN([C@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is FTJNHFOXZUGEQU-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-20(22)16-5-3-15(4-6-16)18-7-9-19(10-8-18)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14-,17+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 301.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 98109734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).