trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H16ClN3O4 — CID 89037715

IUPACtrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C#N)C2(C)C)C1=O
InChIInChI=1S/C16H16ClN3O4/c1-4-5-19-8-12(21)20(15(19)23)9-24-14(22)13-11(16(13,2)3)6-10(17)7-18/h1,6,11,13H,5,8-9H2,2-3H3/b10-6-/t11-,13-/m0/s1
InChIKeyNQMBJIYVASJODB-GVCSVAHDSA-N
MW349.77 g/mol
LogP1.30
Rot. Bonds5

About trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89037715) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89037715
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C#N)C2(C)C)C1=O
InChIInChI=1S/C16H16ClN3O4/c1-4-5-19-8-12(21)20(15(19)23)9-24-14(22)13-11(16(13,2)3)6-10(17)7-18/h1,6,11,13H,5,8-9H2,2-3H3/b10-6-/t11-,13-/m0/s1
InChIKeyNQMBJIYVASJODB-GVCSVAHDSA-N
XLogP1.30
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 89037715) is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C#N)C2(C)C)C1=O.
What is the InChIKey of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NQMBJIYVASJODB-GVCSVAHDSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-4-5-19-8-12(21)20(15(19)23)9-24-14(22)13-11(16(13,2)3)6-10(17)7-18/h1,6,11,13H,5,8-9H2,2-3H3/b10-6-/t11-,13-/m0/s1.
What are the key properties of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 349.77 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89037715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).