prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

C17H17N3O3 — CID 9211150

IUPACprop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2cc(C)on2)c1C
InChIInChI=1S/C17H17N3O3/c1-5-6-22-17(21)15(10-18)9-14-7-11(2)20(13(14)4)16-8-12(3)23-19-16/h5,7-9H,1,6H2,2-4H3/b15-9+
InChIKeyZBAJCXGGGREFBS-OQLLNIDSSA-N
MW311.34 g/mol
LogP3.03
Rot. Bonds5

About prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 9211150) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID9211150
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameprop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2cc(C)on2)c1C
InChIInChI=1S/C17H17N3O3/c1-5-6-22-17(21)15(10-18)9-14-7-11(2)20(13(14)4)16-8-12(3)23-19-16/h5,7-9H,1,6H2,2-4H3/b15-9+
InChIKeyZBAJCXGGGREFBS-OQLLNIDSSA-N
XLogP3.03
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 71902492
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 9334852
prop-2-enyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 78832442
(E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 9186878
(E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9186886
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 31047515
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2493567
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 39773143
(2-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (CID 9211150) is prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2cc(C)on2)c1C.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is ZBAJCXGGGREFBS-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-5-6-22-17(21)15(10-18)9-14-7-11(2)20(13(14)4)16-8-12(3)23-19-16/h5,7-9H,1,6H2,2-4H3/b15-9+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 9211150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).