(2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate

C11H16N2O2 — CID 139855142

IUPAC(2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1ccnc1C(C)C
InChIInChI=1S/C11H16N2O2/c1-8(2)10-12-5-6-13(10)7-15-11(14)9(3)4/h5-6,8H,3,7H2,1-2,4H3
InChIKeyYCICMABDKHKANC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.08
Rot. Bonds4

About (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate

(2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate (PubChem CID 139855142) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate
PubChem CID139855142
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1ccnc1C(C)C
InChIInChI=1S/C11H16N2O2/c1-8(2)10-12-5-6-13(10)7-15-11(14)9(3)4/h5-6,8H,3,7H2,1-2,4H3
InChIKeyYCICMABDKHKANC-UHFFFAOYSA-N
XLogP2.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate (CID 139855142) is (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCn1ccnc1C(C)C.
What is the InChIKey of (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate?
The InChIKey is YCICMABDKHKANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(2)10-12-5-6-13(10)7-15-11(14)9(3)4/h5-6,8H,3,7H2,1-2,4H3.
What are the key properties of (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate?
(2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylimidazol-1-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 139855142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).