2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile

C14H15N3O3 — CID 2866408

IUPAC2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESCCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1
InChIInChI=1S/C14H15N3O3/c1-2-20-11-5-3-10(4-6-11)17-13(18)9-12(14(17)19)16-8-7-15/h3-6,12,16H,2,8-9H2,1H3
InChIKeyLNKOACNOJFAKRD-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.83
Rot. Bonds5

About 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile

2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (PubChem CID 2866408) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
PubChem CID2866408
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESCCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1
InChIInChI=1S/C14H15N3O3/c1-2-20-11-5-3-10(4-6-11)17-13(18)9-12(14(17)19)16-8-7-15/h3-6,12,16H,2,8-9H2,1H3
InChIKeyLNKOACNOJFAKRD-UHFFFAOYSA-N
XLogP0.83
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sembragiline
CID 10246762
Propetamide
CID 68937
3-(4-Ethoxyphenyl)-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
CID 704671
1-(((4-Methoxyphenyl)amino)methyl)pyrrolidine-2,5-dione
CID 748195
2-(4-Cyanomethyl-piperazin-1-yl)-N-(4-methoxy-phenyl)-acetamide
CID 586701
2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(1-piperidinyl)-
CID 2732613
2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(4-propoxyphenyl)acetamide
CID 3744049
N-(2-ethoxyphenyl)-2-(3-oxopiperazin-2-yl)acetamide
CID 2956602
(S)-1-[(2S,4S)-4-(4-Methoxy-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 44400447
3-[(4-Methoxyphenyl)amino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 2972083
1-(4-Ethoxyphenyl)-3-[(tetrahydro-2-furanylmethyl)amino]-2,5-pyrrolidinedione
CID 3139874
1-(4-ethoxyphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3153845

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (CID 2866408) is 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is CCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1.
What is the InChIKey of 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is LNKOACNOJFAKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-20-11-5-3-10(4-6-11)17-13(18)9-12(14(17)19)16-8-7-15/h3-6,12,16H,2,8-9H2,1H3.
What are the key properties of 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 273.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 2866408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).