[(1S,2S)-2-nitrocyclohexyl]benzene

C12H15NO2 — CID 11148416

IUPAC[(1S,2S)-2-nitrocyclohexyl]benzene
SMILESO=[N+]([O-])[C@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C12H15NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m0/s1
InChIKeyJPUJWHOKGSAARG-RYUDHWBXSA-N
MW205.26 g/mol
LogP2.99
Rot. Bonds2

About [(1S,2S)-2-nitrocyclohexyl]benzene

[(1S,2S)-2-nitrocyclohexyl]benzene (PubChem CID 11148416) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [(1S,2S)-2-nitrocyclohexyl]benzene.

Molecular Properties

Compound Name[(1S,2S)-2-nitrocyclohexyl]benzene
PubChem CID11148416
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[(1S,2S)-2-nitrocyclohexyl]benzene
SMILESO=[N+]([O-])[C@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C12H15NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m0/s1
InChIKeyJPUJWHOKGSAARG-RYUDHWBXSA-N
XLogP2.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,2S)-2-nitrocyclohexyl]benzene?
The IUPAC name of [(1S,2S)-2-nitrocyclohexyl]benzene (CID 11148416) is [(1S,2S)-2-nitrocyclohexyl]benzene.
What is the SMILES notation for [(1S,2S)-2-nitrocyclohexyl]benzene?
The canonical SMILES for [(1S,2S)-2-nitrocyclohexyl]benzene is O=[N+]([O-])[C@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(1S,2S)-2-nitrocyclohexyl]benzene?
The InChIKey is JPUJWHOKGSAARG-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m0/s1.
What are the key properties of [(1S,2S)-2-nitrocyclohexyl]benzene?
[(1S,2S)-2-nitrocyclohexyl]benzene has a molecular weight of 205.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-nitrocyclohexyl]benzene is sourced from PubChem (CID 11148416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).