3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol

C11H13ClN2O3 — CID 22356450

IUPAC3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])C1CCC(O)CC1c1ccc(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
InChIKeyZTVHGTFNXVIDJE-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.01
Rot. Bonds2

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

3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol (PubChem CID 22356450) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
PubChem CID22356450
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
SMILESO=[N+]([O-])C1CCC(O)CC1c1ccc(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
InChIKeyZTVHGTFNXVIDJE-UHFFFAOYSA-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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Related Compounds

(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
CID 15858162
trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one
CID 10858042
2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile
CID 141368552
6-(6-chloro-3-pyridinyl)cyclohex-2-en-1-ol
CID 10910792
5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine
CID 174426162
2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
(1R,5S)-6-(6-chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10728546
[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol
CID 131101339
[(1R,2R)-2-(6-chloro-3-pyridinyl)cyclopentyl]-cyano-[methyl(oxido)-λ4-sulfanylidene]azanium
CID 87384519
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 854023
(1S,2S,4R)-2-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-7-amine
CID 11543114
(1S,2R,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11031065

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol (CID 22356450) is 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol is O=[N+]([O-])C1CCC(O)CC1c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
The InChIKey is ZTVHGTFNXVIDJE-UHFFFAOYSA-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.
What are the key properties of 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol?
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 3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol is sourced from PubChem (CID 22356450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).