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

C13H13N3O3 — CID 2866923

IUPAC2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1
InChIInChI=1S/C13H13N3O3/c1-19-10-4-2-9(3-5-10)16-12(17)8-11(13(16)18)15-7-6-14/h2-5,11,15H,7-8H2,1H3
InChIKeyWMJPVVICYJWRKE-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.44
Rot. Bonds4

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

2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (PubChem CID 2866923) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
PubChem CID2866923
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1
InChIInChI=1S/C13H13N3O3/c1-19-10-4-2-9(3-5-10)16-12(17)8-11(13(16)18)15-7-6-14/h2-5,11,15H,7-8H2,1H3
InChIKeyWMJPVVICYJWRKE-UHFFFAOYSA-N
XLogP0.44
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.44
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

1-(4-Methoxyphenyl)-2,5-pyrrolidinedione
CID 345843
Propetamide
CID 68937
Hydantoin, 3-(p-methoxyphenyl)-2-thio-
CID 757480
1-(4-Methoxyphenyl)imidazolidine-2,4,5-trione
CID 4962255
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
N-(4-methoxyphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
CID 2843603
(S)-1-[(2S,4S)-4-(4-Methoxy-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 44400447
N-(5-Amino-2-methoxy-phenyl)-2-pyrrolidin-1-yl-acetamide
CID 1132695
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (CID 2866923) is 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is COc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is WMJPVVICYJWRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-10-4-2-9(3-5-10)16-12(17)8-11(13(16)18)15-7-6-14/h2-5,11,15H,7-8H2,1H3.
What are the key properties of 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 259.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 2866923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).