ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate

C9H12N2O2 — CID 10535373

IUPACethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ncc[nH]1
InChIInChI=1S/C9H12N2O2/c1-3-13-9(12)7(2)6-8-10-4-5-11-8/h4-6H,3H2,1-2H3,(H,10,11)/b7-6+
InChIKeyNVHZEFVBGHNYPR-VOTSOKGWSA-N
MW180.21 g/mol
LogP1.38
Rot. Bonds3

About ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate

ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate (PubChem CID 10535373) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate
PubChem CID10535373
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ncc[nH]1
InChIInChI=1S/C9H12N2O2/c1-3-13-9(12)7(2)6-8-10-4-5-11-8/h4-6H,3H2,1-2H3,(H,10,11)/b7-6+
InChIKeyNVHZEFVBGHNYPR-VOTSOKGWSA-N
XLogP1.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate (CID 10535373) is ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ncc[nH]1.
What is the InChIKey of ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate?
The InChIKey is NVHZEFVBGHNYPR-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-13-9(12)7(2)6-8-10-4-5-11-8/h4-6H,3H2,1-2H3,(H,10,11)/b7-6+.
What are the key properties of ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate?
ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate has a molecular weight of 180.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 10535373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).