2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile

C12H13ClN2O — CID 141368552

IUPAC2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1CCC(O)CC1c1ccc(Cl)nc1
InChIInChI=1S/C12H13ClN2O/c13-12-4-2-9(7-15-12)11-5-10(16)3-1-8(11)6-14/h2,4,7-8,10-11,16H,1,3,5H2
InChIKeyQKJVMDUZWVUYQC-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.50
Rot. Bonds1

About 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile

2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile (PubChem CID 141368552) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile
PubChem CID141368552
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1CCC(O)CC1c1ccc(Cl)nc1
InChIInChI=1S/C12H13ClN2O/c13-12-4-2-9(7-15-12)11-5-10(16)3-1-8(11)6-14/h2,4,7-8,10-11,16H,1,3,5H2
InChIKeyQKJVMDUZWVUYQC-UHFFFAOYSA-N
XLogP2.50
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile (CID 141368552) is 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile is N#CC1CCC(O)CC1c1ccc(Cl)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile?
The InChIKey is QKJVMDUZWVUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-12-4-2-9(7-15-12)11-5-10(16)3-1-8(11)6-14/h2,4,7-8,10-11,16H,1,3,5H2.
What are the key properties of 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile?
2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-4-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 141368552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).