trans-(1R,2R)-2-nitrocyclohexan-1-ol

C6H11NO3 — CID 12858497

IUPACtrans-(1R,2R)-2-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C6H11NO3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2/t5-,6-/m1/s1
InChIKeyHCANSMXQRLLYOH-PHDIDXHHSA-N
MW145.16 g/mol
LogP0.57
Rot. Bonds1

About trans-(1R,2R)-2-nitrocyclohexan-1-ol

trans-(1R,2R)-2-nitrocyclohexan-1-ol (PubChem CID 12858497) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is trans-(1R,2R)-2-nitrocyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-nitrocyclohexan-1-ol
PubChem CID12858497
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Nametrans-(1R,2R)-2-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C6H11NO3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2/t5-,6-/m1/s1
InChIKeyHCANSMXQRLLYOH-PHDIDXHHSA-N
XLogP0.57
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 trans-(1R,2R)-2-nitrocyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-nitrocyclohexan-1-ol (CID 12858497) is trans-(1R,2R)-2-nitrocyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-nitrocyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-nitrocyclohexan-1-ol is O=[N+]([O-])[C@@H]1CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-nitrocyclohexan-1-ol?
The InChIKey is HCANSMXQRLLYOH-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H11NO3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2/t5-,6-/m1/s1.
What are the key properties of trans-(1R,2R)-2-nitrocyclohexan-1-ol?
trans-(1R,2R)-2-nitrocyclohexan-1-ol has a molecular weight of 145.16 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-nitrocyclohexan-1-ol is sourced from PubChem (CID 12858497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).