1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine

C13H25N3O2 — CID 164785143

IUPAC1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN([C@H]2CCCC[C@@H]2[N+](=O)[O-])CC1
InChIInChI=1S/C13H25N3O2/c1-11(2)14-7-9-15(10-8-14)12-5-3-4-6-13(12)16(17)18/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyFOMDVQQGJSYUNC-STQMWFEESA-N
MW255.36 g/mol
LogP1.60
Rot. Bonds3

About 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine

1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine (PubChem CID 164785143) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine
PubChem CID164785143
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN([C@H]2CCCC[C@@H]2[N+](=O)[O-])CC1
InChIInChI=1S/C13H25N3O2/c1-11(2)14-7-9-15(10-8-14)12-5-3-4-6-13(12)16(17)18/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyFOMDVQQGJSYUNC-STQMWFEESA-N
XLogP1.60
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine (CID 164785143) is 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine is CC(C)N1CCN([C@H]2CCCC[C@@H]2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine?
The InChIKey is FOMDVQQGJSYUNC-STQMWFEESA-N. The full InChI is InChI=1S/C13H25N3O2/c1-11(2)14-7-9-15(10-8-14)12-5-3-4-6-13(12)16(17)18/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine?
1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine has a molecular weight of 255.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 164785143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).