1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine

C19H25N3O2 — CID 99735157

IUPAC1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C19H25N3O2/c23-22(24)19-4-2-1-3-17(19)13-20-7-9-21(10-8-20)14-18-12-15-5-6-16(18)11-15/h1-6,15-16,18H,7-14H2/t15-,16+,18+/m0/s1
InChIKeyWRESZNUCZXPYJA-LZLYRXPVSA-N
MW327.43 g/mol
LogP2.92
Rot. Bonds5

About 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine

1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 99735157) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID99735157
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C19H25N3O2/c23-22(24)19-4-2-1-3-17(19)13-20-7-9-21(10-8-20)14-18-12-15-5-6-16(18)11-15/h1-6,15-16,18H,7-14H2/t15-,16+,18+/m0/s1
InChIKeyWRESZNUCZXPYJA-LZLYRXPVSA-N
XLogP2.92
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2900084
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 7112030
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 99720006
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 1270783
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 11897640
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine
CID 7180040

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine (CID 99735157) is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1CN1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is WRESZNUCZXPYJA-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-22(24)19-4-2-1-3-17(19)13-20-7-9-21(10-8-20)14-18-12-15-5-6-16(18)11-15/h1-6,15-16,18H,7-14H2/t15-,16+,18+/m0/s1.
What are the key properties of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine?
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine has a molecular weight of 327.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 99735157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).