(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C16H20N2O4 — CID 54571439

IUPAC(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCn1cc(O)n(OC(=O)C2C(C=C(C)C)C2(C)C)c1=O
InChIInChI=1S/C16H20N2O4/c1-6-7-17-9-12(19)18(15(17)21)22-14(20)13-11(8-10(2)3)16(13,4)5/h1,8-9,11,13,19H,7H2,2-5H3
InChIKeyZXNYWSSCBBBULG-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.18
Rot. Bonds4

About (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 54571439) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID54571439
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCn1cc(O)n(OC(=O)C2C(C=C(C)C)C2(C)C)c1=O
InChIInChI=1S/C16H20N2O4/c1-6-7-17-9-12(19)18(15(17)21)22-14(20)13-11(8-10(2)3)16(13,4)5/h1,8-9,11,13,19H,7H2,2-5H3
InChIKeyZXNYWSSCBBBULG-UHFFFAOYSA-N
XLogP1.18
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54437581
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 25193219
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
CID 174278895
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrobromide
CID 174384447
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrazine
CID 174386643
cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 150476126
methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate
CID 139635549
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
(2-methyl-4-oxo-3-prop-2-ynylcyclopenten-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 142761865
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 6434488
hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911439

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 54571439) is (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CCn1cc(O)n(OC(=O)C2C(C=C(C)C)C2(C)C)c1=O.
What is the InChIKey of (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is ZXNYWSSCBBBULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-6-7-17-9-12(19)18(15(17)21)22-14(20)13-11(8-10(2)3)16(13,4)5/h1,8-9,11,13,19H,7H2,2-5H3.
What are the key properties of (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54571439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).