diethyl propanedioate;2-(methylamino)benzonitrile

C15H20N2O4 — CID 54031601

IUPACdiethyl propanedioate;2-(methylamino)benzonitrile
SMILESCCOC(=O)CC(=O)OCC.CNc1ccccc1C#N
InChIInChI=1S/C8H8N2.C7H12O4/c1-10-8-5-3-2-4-7(8)6-9;1-3-10-6(8)5-7(9)11-4-2/h2-5,10H,1H3;3-5H2,1-2H3
InChIKeyLFZLEXGKVXMJCL-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.10
Rot. Bonds5

About diethyl propanedioate;2-(methylamino)benzonitrile

diethyl propanedioate;2-(methylamino)benzonitrile (PubChem CID 54031601) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is diethyl propanedioate;2-(methylamino)benzonitrile.

Molecular Properties

Compound Namediethyl propanedioate;2-(methylamino)benzonitrile
PubChem CID54031601
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namediethyl propanedioate;2-(methylamino)benzonitrile
SMILESCCOC(=O)CC(=O)OCC.CNc1ccccc1C#N
InChIInChI=1S/C8H8N2.C7H12O4/c1-10-8-5-3-2-4-7(8)6-9;1-3-10-6(8)5-7(9)11-4-2/h2-5,10H,1H3;3-5H2,1-2H3
InChIKeyLFZLEXGKVXMJCL-UHFFFAOYSA-N
XLogP2.10
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
CID 62011415
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate
CID 177428677
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
(2-cyanophenyl)urea
CID 13155570
ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;2-(methylamino)benzonitrile?
The IUPAC name of diethyl propanedioate;2-(methylamino)benzonitrile (CID 54031601) is diethyl propanedioate;2-(methylamino)benzonitrile.
What is the SMILES notation for diethyl propanedioate;2-(methylamino)benzonitrile?
The canonical SMILES for diethyl propanedioate;2-(methylamino)benzonitrile is CCOC(=O)CC(=O)OCC.CNc1ccccc1C#N.
What is the InChIKey of diethyl propanedioate;2-(methylamino)benzonitrile?
The InChIKey is LFZLEXGKVXMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C7H12O4/c1-10-8-5-3-2-4-7(8)6-9;1-3-10-6(8)5-7(9)11-4-2/h2-5,10H,1H3;3-5H2,1-2H3.
What are the key properties of diethyl propanedioate;2-(methylamino)benzonitrile?
diethyl propanedioate;2-(methylamino)benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;2-(methylamino)benzonitrile is sourced from PubChem (CID 54031601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).