(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol

C11H13ClN2O3 — CID 15858162

IUPAC(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])[C@@H]1CC[C@@H](O)C[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2O3/c12-11-4-1-7(6-13-11)9-5-8(15)2-3-10(9)14(16)17/h1,4,6,8-10,15H,2-3,5H2/t8-,9+,10-/m1/s1
InChIKeyZTVHGTFNXVIDJE-KXUCPTDWSA-N
MW256.69 g/mol
LogP2.01
Rot. Bonds2

About (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol

(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol (PubChem CID 15858162) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
PubChem CID15858162
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])[C@@H]1CC[C@@H](O)C[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2O3/c12-11-4-1-7(6-13-11)9-5-8(15)2-3-10(9)14(16)17/h1,4,6,8-10,15H,2-3,5H2/t8-,9+,10-/m1/s1
InChIKeyZTVHGTFNXVIDJE-KXUCPTDWSA-N
XLogP2.01
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
The IUPAC name of (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol (CID 15858162) is (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol.
What is the SMILES notation for (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
The canonical SMILES for (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol is O=[N+]([O-])[C@@H]1CC[C@@H](O)C[C@H]1c1ccc(Cl)nc1.
What is the InChIKey of (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
The InChIKey is ZTVHGTFNXVIDJE-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-11-4-1-7(6-13-11)9-5-8(15)2-3-10(9)14(16)17/h1,4,6,8-10,15H,2-3,5H2/t8-,9+,10-/m1/s1.
What are the key properties of (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol has a molecular weight of 256.69 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol is sourced from PubChem (CID 15858162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).