methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate

C12H14ClNO3 — CID 103445027

IUPACmethyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)c1ncccc1Cl)C(C)C
InChIInChI=1S/C12H14ClNO3/c1-7(2)9(12(16)17-3)11(15)10-8(13)5-4-6-14-10/h4-7,9H,1-3H3
InChIKeyHXZSASJDQPXSGW-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate

methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate (PubChem CID 103445027) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate
PubChem CID103445027
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)c1ncccc1Cl)C(C)C
InChIInChI=1S/C12H14ClNO3/c1-7(2)9(12(16)17-3)11(15)10-8(13)5-4-6-14-10/h4-7,9H,1-3H3
InChIKeyHXZSASJDQPXSGW-UHFFFAOYSA-N
XLogP2.36
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-ethylpyridine-2-carbonyl)-3-methylbutanoate
CID 82740931
methyl 2-[(3-chloro-2-pyridinyl)amino]propanoate
CID 43515165
3-chloropyridine-2-carbonyl chloride
CID 45081497
1-(3-chloro-2-pyridinyl)propan-1-one
CID 67986834
3-chloro-N'-propan-2-ylpyridine-2-carboximidamide
CID 103445397
3-amino-N-(3-chloro-2-pyridinyl)-4-methylpentanamide
CID 103094172
methyl 2-amino-2-(2-chloro-3-pyridinyl)acetate
CID 130059341
(3-chloro-2-pyridinyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 103443277
(2-chlorophenyl)-(3-chloro-2-pyridinyl)methanone
CID 103443193
methyl N-(3-chloro-2-pyridinyl)carbamate
CID 103094493
(4-fluorophenyl)methyl 3-chloropyridine-2-carboxylate
CID 150554414
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyridine-3-carboxylic acid
CID 55249525

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate (CID 103445027) is methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate is COC(=O)C(C(=O)c1ncccc1Cl)C(C)C.
What is the InChIKey of methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate?
The InChIKey is HXZSASJDQPXSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(2)9(12(16)17-3)11(15)10-8(13)5-4-6-14-10/h4-7,9H,1-3H3.
What are the key properties of methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate?
methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate has a molecular weight of 255.70 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloropyridine-2-carbonyl)-3-methylbutanoate is sourced from PubChem (CID 103445027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).