[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate

C15H12Cl2N2O3 — CID 23773848

IUPAC[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2O3/c1-9(22-15(21)10-3-2-6-18-8-10)14(20)19-11-4-5-12(16)13(17)7-11/h2-9H,1H3,(H,19,20)
InChIKeyDHGXNZPQQZGXKB-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.57
Rot. Bonds4

About [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate

[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 23773848) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID23773848
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2O3/c1-9(22-15(21)10-3-2-6-18-8-10)14(20)19-11-4-5-12(16)13(17)7-11/h2-9H,1H3,(H,19,20)
InChIKeyDHGXNZPQQZGXKB-UHFFFAOYSA-N
XLogP3.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2386320
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943851
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 26002719
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-3-carboxylate
CID 8647499
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941
N-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 25239194
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] pyridine-3-carboxylate
CID 9414407

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 23773848) is [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate is CC(OC(=O)c1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is DHGXNZPQQZGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-9(22-15(21)10-3-2-6-18-8-10)14(20)19-11-4-5-12(16)13(17)7-11/h2-9H,1H3,(H,19,20).
What are the key properties of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate?
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 339.18 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23773848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).