2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid

C12H16ClNO2 — CID 83067640

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-3-12(4-2,11(15)16)7-9-5-6-10(13)14-8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyNENWENYYEDMHJJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.17
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid

2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid (PubChem CID 83067640) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
PubChem CID83067640
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-3-12(4-2,11(15)16)7-9-5-6-10(13)14-8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyNENWENYYEDMHJJ-UHFFFAOYSA-N
XLogP3.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
CID 83065311
2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid
CID 87479695
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine
CID 87331091
2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid (CID 83067640) is 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1ccc(Cl)nc1)C(=O)O.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid?
The InChIKey is NENWENYYEDMHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-12(4-2,11(15)16)7-9-5-6-10(13)14-8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid?
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid has a molecular weight of 241.72 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 83067640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).