[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate

C16H15ClN2O3 — CID 18149708

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)cn1
InChIInChI=1S/C16H15ClN2O3/c1-10-7-8-12(9-18-10)16(21)22-11(2)15(20)19-14-6-4-3-5-13(14)17/h3-9,11H,1-2H3,(H,19,20)
InChIKeyMCVYWVHDHLVKLO-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.23
Rot. Bonds4

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate (PubChem CID 18149708) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
PubChem CID18149708
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)cn1
InChIInChI=1S/C16H15ClN2O3/c1-10-7-8-12(9-18-10)16(21)22-11(2)15(20)19-14-6-4-3-5-13(14)17/h3-9,11H,1-2H3,(H,19,20)
InChIKeyMCVYWVHDHLVKLO-UHFFFAOYSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887938
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172449
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738169
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738170
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate (CID 18149708) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate is Cc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)cn1.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The InChIKey is MCVYWVHDHLVKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-7-8-12(9-18-10)16(21)22-11(2)15(20)19-14-6-4-3-5-13(14)17/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 18149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).