ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate

C13H20N2O4 — CID 12802303

IUPACethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate
SMILESCCCCCCNC1=CC(=O)N(C(=O)OCC)C1=O
InChIInChI=1S/C13H20N2O4/c1-3-5-6-7-8-14-10-9-11(16)15(12(10)17)13(18)19-4-2/h9,14H,3-8H2,1-2H3
InChIKeyPLYTYJLQHJLLAC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.57
Rot. Bonds7

About ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate

ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate (PubChem CID 12802303) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate
PubChem CID12802303
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate
SMILESCCCCCCNC1=CC(=O)N(C(=O)OCC)C1=O
InChIInChI=1S/C13H20N2O4/c1-3-5-6-7-8-14-10-9-11(16)15(12(10)17)13(18)19-4-2/h9,14H,3-8H2,1-2H3
InChIKeyPLYTYJLQHJLLAC-UHFFFAOYSA-N
XLogP1.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(butylamino)-1-methylpyrrole-2,5-dione;ethane;molecular hydrogen
CID 156710072
2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
CID 146453650
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
4-(heptylamino)-3-methylbenzamide
CID 43706885
3-decyl-2,5-dioxopyrrole-1-carboxamide
CID 139748000
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
4-chloro-3-(hexylamino)benzamide
CID 43679410
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
2-[2-(heptylamino)phenyl]-N-methylacetamide
CID 43692231
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate?
The IUPAC name of ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate (CID 12802303) is ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate is CCCCCCNC1=CC(=O)N(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate?
The InChIKey is PLYTYJLQHJLLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-5-6-7-8-14-10-9-11(16)15(12(10)17)13(18)19-4-2/h9,14H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate?
ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate is sourced from PubChem (CID 12802303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).