2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate

C16H18Cl2N2O3 — CID 157297902

IUPAC2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate
SMILESCC(C)(O)c1cc(Cl)ccn1.CCOC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C8H8ClNO2.C8H10ClNO/c1-2-12-8(11)7-5-6(9)3-4-10-7;1-8(2,11)7-5-6(9)3-4-10-7/h3-5H,2H2,1H3;3-5,11H,1-2H3
InChIKeyBBOADJTZCZXXGM-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.87
Rot. Bonds3

About 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate

2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate (PubChem CID 157297902) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate
PubChem CID157297902
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC Name2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate
SMILESCC(C)(O)c1cc(Cl)ccn1.CCOC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C8H8ClNO2.C8H10ClNO/c1-2-12-8(11)7-5-6(9)3-4-10-7;1-8(2,11)7-5-6(9)3-4-10-7/h3-5H,2H2,1H3;3-5,11H,1-2H3
InChIKeyBBOADJTZCZXXGM-UHFFFAOYSA-N
XLogP3.87
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Chloro-4-fluorobenzyl picolinate
CID 2214206
(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
Methyl 4-Chloropicolinate
CID 820890
4-Chloropyridine-2-carboxylic acid ethyl ester
CID 13015359
Methyl 4-chloropyridine-2-carboxylate--hydrogen chloride (1/1)
CID 16655470
Methyl 4-chloro-5-methylpyridine-2-carboxylate
CID 54772420
Methyl 4-chloro-3-methylpyridine-2-carboxylate
CID 55277249
5-[2-(4-Chloro-phenyl)-vinyl]-pyridine-2-carboxylic acid
CID 15121207
5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 164612627
Penicolinate B
CID 71521892
Penicolinate C
CID 71521893
Methyl 5-chloropyridine-2-carboxylate hydrochloride
CID 73554700

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate?
The IUPAC name of 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate (CID 157297902) is 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate is CC(C)(O)c1cc(Cl)ccn1.CCOC(=O)c1cc(Cl)ccn1.
What is the InChIKey of 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate?
The InChIKey is BBOADJTZCZXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2.C8H10ClNO/c1-2-12-8(11)7-5-6(9)3-4-10-7;1-8(2,11)7-5-6(9)3-4-10-7/h3-5H,2H2,1H3;3-5,11H,1-2H3.
What are the key properties of 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate?
2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate has a molecular weight of 357.24 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 157297902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).