[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C15H14N2O5 — CID 5024606

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H14N2O5/c1-10(22-15(19)13-9-20-6-7-21-13)14(18)17-12-5-3-2-4-11(12)8-16/h2-5,9-10H,6-7H2,1H3,(H,17,18)
InChIKeyHJCLUWIYCSEZQA-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.32
Rot. Bonds4

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 5024606) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID5024606
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H14N2O5/c1-10(22-15(19)13-9-20-6-7-21-13)14(18)17-12-5-3-2-4-11(12)8-16/h2-5,9-10H,6-7H2,1H3,(H,17,18)
InChIKeyHJCLUWIYCSEZQA-UHFFFAOYSA-N
XLogP1.32
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl [(2-cyanophenyl)amino](oxo)acetate
CID 319444
[2-(2-Cyanoanilino)-2-oxoethyl] butanoate
CID 2508685
[2-(2-Methyl-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587809
N-(2-cyanophenyl)-2-methoxyacetamide
CID 1224046
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2337962
(2-Anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2488438
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2652291
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
N,N-dimethylformamide;[2-(2-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16241528
N-(4-cyanophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16552510
GlyTouCan:G36048FJ
CID 2353609
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2338196

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 5024606) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(OC(=O)C1=COCCO1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is HJCLUWIYCSEZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-10(22-15(19)13-9-20-6-7-21-13)14(18)17-12-5-3-2-4-11(12)8-16/h2-5,9-10H,6-7H2,1H3,(H,17,18).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 5024606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).