2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate

C11H14ClNO3 — CID 60705355

IUPAC2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
SMILESCC(C)OCCOC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C11H14ClNO3/c1-8(2)15-5-6-16-11(14)10-7-9(12)3-4-13-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJCFZWIQYIUMWDQ-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.32
Rot. Bonds5

About 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate

2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate (PubChem CID 60705355) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
PubChem CID60705355
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
SMILESCC(C)OCCOC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C11H14ClNO3/c1-8(2)15-5-6-16-11(14)10-7-9(12)3-4-13-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJCFZWIQYIUMWDQ-UHFFFAOYSA-N
XLogP2.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate (CID 60705355) is 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate is CC(C)OCCOC(=O)c1cc(Cl)ccn1.
What is the InChIKey of 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate?
The InChIKey is JCFZWIQYIUMWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-8(2)15-5-6-16-11(14)10-7-9(12)3-4-13-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate?
2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate has a molecular weight of 243.69 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 60705355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).