3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile

C12H15ClN2O2 — CID 107059221

IUPAC3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile
SMILESCOC(C)(C)CCOc1nccc(C#N)c1Cl
InChIInChI=1S/C12H15ClN2O2/c1-12(2,16-3)5-7-17-11-10(13)9(8-14)4-6-15-11/h4,6H,5,7H2,1-3H3
InChIKeyMFWBOZQHDAVDRW-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.80
Rot. Bonds5

About 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile

3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile (PubChem CID 107059221) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile
PubChem CID107059221
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile
SMILESCOC(C)(C)CCOc1nccc(C#N)c1Cl
InChIInChI=1S/C12H15ClN2O2/c1-12(2,16-3)5-7-17-11-10(13)9(8-14)4-6-15-11/h4,6H,5,7H2,1-3H3
InChIKeyMFWBOZQHDAVDRW-UHFFFAOYSA-N
XLogP2.80
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(2-methoxyethoxy)pyridine-4-carbonitrile
CID 107058776
3-chloro-2-(2-hydroxyethoxy)pyridine-4-carbonitrile
CID 107058885
3-chloro-2-(2-methylbutan-2-yloxy)pyridine-4-carbonitrile
CID 107058917
2-(3-aminopropoxy)-3-chloropyridine-4-carbonitrile
CID 107061653
3-chloro-2-[2-(dimethylamino)-2-methylpropoxy]pyridine-4-carbonitrile
CID 107059108
2-(2-amino-2-methylbutoxy)-3-chloropyridine-4-carbonitrile
CID 107061678
3-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]pyridine-4-carbonitrile
CID 107059128
3-chloro-2-(piperidin-4-ylmethoxy)pyridine-4-carbonitrile
CID 107061650
3-chloro-2-(3,5-dimethoxyphenoxy)pyridine-4-carbonitrile
CID 107058963
2-(3,3-dimethylbutoxy)pyridine-3-carbonitrile
CID 66231573
3-chloro-2-(4-methylpentan-2-yloxy)pyridine-4-carbonitrile
CID 107058766
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile (CID 107059221) is 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile is COC(C)(C)CCOc1nccc(C#N)c1Cl.
What is the InChIKey of 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile?
The InChIKey is MFWBOZQHDAVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-12(2,16-3)5-7-17-11-10(13)9(8-14)4-6-15-11/h4,6H,5,7H2,1-3H3.
What are the key properties of 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile?
3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile has a molecular weight of 254.72 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile is sourced from PubChem (CID 107059221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).