3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid

C10H12ClNO4 — CID 171893897

IUPAC3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(O)C(O)CCCl
InChIInChI=1S/C10H12ClNO4/c11-3-1-8(13)9(14)7-5-12-4-2-6(7)10(15)16/h2,4-5,8-9,13-14H,1,3H2,(H,15,16)
InChIKeyWQDYPDSLUOOZDX-UHFFFAOYSA-N
MW245.66 g/mol
LogP0.80
Rot. Bonds5

About 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid

3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid (PubChem CID 171893897) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
PubChem CID171893897
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(O)C(O)CCCl
InChIInChI=1S/C10H12ClNO4/c11-3-1-8(13)9(14)7-5-12-4-2-6(7)10(15)16/h2,4-5,8-9,13-14H,1,3H2,(H,15,16)
InChIKeyWQDYPDSLUOOZDX-UHFFFAOYSA-N
XLogP0.80
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170822031
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid
CID 135296132
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
N-[3,4-dihydroxy-4-(4-methyl-3-pyridinyl)butyl]acetamide
CID 171882544
3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid
CID 56979701

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid (CID 171893897) is 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1C(O)C(O)CCCl.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid?
The InChIKey is WQDYPDSLUOOZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c11-3-1-8(13)9(14)7-5-12-4-2-6(7)10(15)16/h2,4-5,8-9,13-14H,1,3H2,(H,15,16).
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid?
3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid has a molecular weight of 245.66 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 171893897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).