tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate

C11H13Cl2NO2 — CID 172818314

IUPACtert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
SMILESCc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C11H13Cl2NO2/c1-6-8(12)7(5-14-9(6)13)10(15)16-11(2,3)4/h5H,1-4H3
InChIKeyTWIBEPYJIHROSF-UHFFFAOYSA-N
MW262.14 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate

tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate (PubChem CID 172818314) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
PubChem CID172818314
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Nametert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
SMILESCc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C11H13Cl2NO2/c1-6-8(12)7(5-14-9(6)13)10(15)16-11(2,3)4/h5H,1-4H3
InChIKeyTWIBEPYJIHROSF-UHFFFAOYSA-N
XLogP3.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
tert-butyl 2-chloro-5-ethyl-3-methylpyridine-4-carboxylate
CID 163526050
4-amino-3-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-2-carboxylic acid
CID 175130774
tert-butyl 5-amino-2,3-dichloropyridine-4-carboxylate
CID 167722040
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
methyl 4-chloro-5,6-dimethylpyridine-3-carboxylate
CID 154578056
tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate
CID 167022667
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 2,3-dichloro-4-hydroxybenzoate
CID 69417819
methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
CID 178139043
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate (CID 172818314) is tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate is Cc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate?
The InChIKey is TWIBEPYJIHROSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-6-8(12)7(5-14-9(6)13)10(15)16-11(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate?
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate has a molecular weight of 262.14 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 172818314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).