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

C17H15N3O3 — CID 42936096

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cn1
InChIInChI=1S/C17H15N3O3/c1-11-7-8-14(10-19-11)17(22)23-12(2)16(21)20-15-6-4-3-5-13(15)9-18/h3-8,10,12H,1-2H3,(H,20,21)
InChIKeySZNFSZIRNSDFCT-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.45
Rot. Bonds4

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

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate (PubChem CID 42936096) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
PubChem CID42936096
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cn1
InChIInChI=1S/C17H15N3O3/c1-11-7-8-14(10-19-11)17(22)23-12(2)16(21)20-15-6-4-3-5-13(15)9-18/h3-8,10,12H,1-2H3,(H,20,21)
InChIKeySZNFSZIRNSDFCT-UHFFFAOYSA-N
XLogP2.45
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 18149708
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612539
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172449
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661958
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate (CID 42936096) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate is Cc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cn1.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The InChIKey is SZNFSZIRNSDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-7-8-14(10-19-11)17(22)23-12(2)16(21)20-15-6-4-3-5-13(15)9-18/h3-8,10,12H,1-2H3,(H,20,21).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 42936096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).