methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate

C13H18ClNO3 — CID 24806871

IUPACmethyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate
SMILESCCC(CC)Oc1cc(C)nc(Cl)c1C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-5-9(6-2)18-10-7-8(3)15-12(14)11(10)13(16)17-4/h7,9H,5-6H2,1-4H3
InChIKeyXHSJKYJFHLHKNZ-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.40
Rot. Bonds5

About methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate

methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate (PubChem CID 24806871) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate
PubChem CID24806871
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate
SMILESCCC(CC)Oc1cc(C)nc(Cl)c1C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-5-9(6-2)18-10-7-8(3)15-12(14)11(10)13(16)17-4/h7,9H,5-6H2,1-4H3
InChIKeyXHSJKYJFHLHKNZ-UHFFFAOYSA-N
XLogP3.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-6-methyl-4-(pentan-3-ylamino)pyridine-3-carboxylate
CID 24806876
methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 50903563
methyl 2-chloro-4-(dimethylamino)-6-methylpyridine-3-carboxylate
CID 115036911
methyl 3-chloro-4-methoxy-6-methylpyridine-2-carboxylate
CID 142574242
2-chloro-6-methyl-4-propoxypyridine-3-carboxylic acid
CID 87496679
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
3,6-dimethyl-4-pentan-3-yloxy-2-(2,4,6-triethylphenoxy)pyridine
CID 150339943
ethyl 2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134684738
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8510950
methyl 4-chloro-2,6-dimethylpyrimidine-5-carboxylate
CID 115022124
methyl 4,6-dichloro-2-[(S)-methylsulfinyl]pyrimidine-5-carboxylate
CID 97114154
methyl 3-chloro-2,6,7-trimethylquinoxaline-5-carboxylate
CID 59894472

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate (CID 24806871) is methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate is CCC(CC)Oc1cc(C)nc(Cl)c1C(=O)OC.
What is the InChIKey of methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate?
The InChIKey is XHSJKYJFHLHKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-5-9(6-2)18-10-7-8(3)15-12(14)11(10)13(16)17-4/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate?
methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate has a molecular weight of 271.74 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-methyl-4-pentan-3-yloxypyridine-3-carboxylate is sourced from PubChem (CID 24806871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).