[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

C20H15N3O4 — CID 42888803

IUPAC[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H15N3O4/c1-12(19(25)22-14-8-6-13(11-21)7-9-14)27-20(26)16-10-18(24)23-17-5-3-2-4-15(16)17/h2-10,12H,1H3,(H,22,25)(H,23,24)
InChIKeyZHMBFRRLQMTUSV-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.58
Rot. Bonds4

About [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 42888803) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID42888803
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H15N3O4/c1-12(19(25)22-14-8-6-13(11-21)7-9-14)27-20(26)16-10-18(24)23-17-5-3-2-4-15(16)17/h2-10,12H,1H3,(H,22,25)(H,23,24)
InChIKeyZHMBFRRLQMTUSV-UHFFFAOYSA-N
XLogP2.58
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 2-oxo-1H-quinoline-4-carboxylate
CID 16529843
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901295
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 71943605
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7374502
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901293
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529856
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789655
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529842
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529889
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761837
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468206

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (CID 42888803) is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is ZHMBFRRLQMTUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-12(19(25)22-14-8-6-13(11-21)7-9-14)27-20(26)16-10-18(24)23-17-5-3-2-4-15(16)17/h2-10,12H,1H3,(H,22,25)(H,23,24).
What are the key properties of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 42888803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).