1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol

C10H14ClNO3 — CID 171872018

IUPAC1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol
SMILESCc1ccnc(Cl)c1C(O)C(O)CCO
InChIInChI=1S/C10H14ClNO3/c1-6-2-4-12-10(11)8(6)9(15)7(14)3-5-13/h2,4,7,9,13-15H,3,5H2,1H3
InChIKeyPESWHZPEHFPAEI-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.82
Rot. Bonds4

About 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol

1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol (PubChem CID 171872018) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol
PubChem CID171872018
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol
SMILESCc1ccnc(Cl)c1C(O)C(O)CCO
InChIInChI=1S/C10H14ClNO3/c1-6-2-4-12-10(11)8(6)9(15)7(14)3-5-13/h2,4,7,9,13-15H,3,5H2,1H3
InChIKeyPESWHZPEHFPAEI-UHFFFAOYSA-N
XLogP0.82
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171893518
4-azido-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171879183
1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171880559
1-pyrimidin-2-ylbutane-1,2,4-triol
CID 171871708
1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol
CID 171872275
1-(2,5-dimethylphenyl)butane-1,2,4-triol
CID 171871856
1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol
CID 171872317
1-(5-amino-6-chloropyrazin-2-yl)butane-1,2,4-triol
CID 171872100
1-(2,6-dichloro-4-fluorophenyl)butane-1,2,4-triol
CID 171872114
1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol
CID 171872645
(1R)-1-(2-chloro-4-iodo-3-pyridinyl)propan-1-amine
CID 130647349
1-(2-fluoro-4-pyridinyl)butane-1,2,4-triol
CID 171871784

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol?
The IUPAC name of 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol (CID 171872018) is 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol is Cc1ccnc(Cl)c1C(O)C(O)CCO.
What is the InChIKey of 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol?
The InChIKey is PESWHZPEHFPAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c1-6-2-4-12-10(11)8(6)9(15)7(14)3-5-13/h2,4,7,9,13-15H,3,5H2,1H3.
What are the key properties of 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol?
1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol has a molecular weight of 231.68 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol is sourced from PubChem (CID 171872018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).