5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile

C11H13ClN2O2 — CID 171893773

IUPAC5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(C(O)C(O)CCCl)cnc1C#N
InChIInChI=1S/C11H13ClN2O2/c1-7-4-8(6-14-9(7)5-13)11(16)10(15)2-3-12/h4,6,10-11,15-16H,2-3H2,1H3
InChIKeyISDMMGIGRXOSDY-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.28
Rot. Bonds4

About 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile

5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile (PubChem CID 171893773) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
PubChem CID171893773
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(C(O)C(O)CCCl)cnc1C#N
InChIInChI=1S/C11H13ClN2O2/c1-7-4-8(6-14-9(7)5-13)11(16)10(15)2-3-12/h4,6,10-11,15-16H,2-3H2,1H3
InChIKeyISDMMGIGRXOSDY-UHFFFAOYSA-N
XLogP1.28
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171881230
tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884814
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
4-amino-1-(6-chloro-5-methyl-3-pyridinyl)butane-1,2-diol
CID 171880956
9H-fluoren-9-ylmethyl N-[3-(6-cyano-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834146
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265
3-chloro-1-(6-fluoro-5-methyl-3-pyridinyl)propane-1,2-diol
CID 171861738
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile (CID 171893773) is 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile is Cc1cc(C(O)C(O)CCCl)cnc1C#N.
What is the InChIKey of 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
The InChIKey is ISDMMGIGRXOSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-7-4-8(6-14-9(7)5-13)11(16)10(15)2-3-12/h4,6,10-11,15-16H,2-3H2,1H3.
What are the key properties of 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile has a molecular weight of 240.69 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 171893773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).