2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate

C12H16ClNO3 — CID 106450533

IUPAC2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate
SMILESCC(C)COCCOC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C12H16ClNO3/c1-9(2)8-16-5-6-17-12(15)11-7-10(13)3-4-14-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYEMKGXYYERFNIW-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.56
Rot. Bonds6

About 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate

2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate (PubChem CID 106450533) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate
PubChem CID106450533
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate
SMILESCC(C)COCCOC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C12H16ClNO3/c1-9(2)8-16-5-6-17-12(15)11-7-10(13)3-4-14-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYEMKGXYYERFNIW-UHFFFAOYSA-N
XLogP2.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 4-chloropyridine-2-carboxylate
CID 104567564
2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
CID 60705355
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
3-phenylpropyl 4-chloropyridine-2-carboxylate
CID 60656407
cyclopropylmethyl 4-chloropyridine-2-carboxylate
CID 63840175
(2-chlorophenyl)methyl 4-chloropyridine-2-carboxylate
CID 60630389
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
cyclohexylmethyl 4-chloropyridine-2-carboxylate
CID 55032091
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
CID 106450528
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-chloropyridine-2-carboxylate
CID 8804340
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588920

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate (CID 106450533) is 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate is CC(C)COCCOC(=O)c1cc(Cl)ccn1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate?
The InChIKey is YEMKGXYYERFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-9(2)8-16-5-6-17-12(15)11-7-10(13)3-4-14-11/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate?
2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate has a molecular weight of 257.72 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 106450533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).