5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile

C12H14ClN3O2 — CID 166236300

IUPAC5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CC(O)C(CO)C2)c(Cl)cc1C#N
InChIInChI=1S/C12H14ClN3O2/c1-7-8(3-14)2-10(13)12(15-7)16-4-9(6-17)11(18)5-16/h2,9,11,17-18H,4-6H2,1H3
InChIKeyOZJGFRFWWZFAFI-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.70
Rot. Bonds2

About 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile

5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile (PubChem CID 166236300) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile
PubChem CID166236300
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CC(O)C(CO)C2)c(Cl)cc1C#N
InChIInChI=1S/C12H14ClN3O2/c1-7-8(3-14)2-10(13)12(15-7)16-4-9(6-17)11(18)5-16/h2,9,11,17-18H,4-6H2,1H3
InChIKeyOZJGFRFWWZFAFI-UHFFFAOYSA-N
XLogP0.70
TPSA80.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile (CID 166236300) is 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile is Cc1nc(N2CC(O)C(CO)C2)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile?
The InChIKey is OZJGFRFWWZFAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-7-8(3-14)2-10(13)12(15-7)16-4-9(6-17)11(18)5-16/h2,9,11,17-18H,4-6H2,1H3.
What are the key properties of 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile?
5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile has a molecular weight of 267.72 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 166236300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).