(E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C7H7N2O2- — CID 22342672

IUPAC(E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCn1cnc(/C=C/C(=O)[O-])c1
InChIInChI=1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/p-1/b3-2+
InChIKeyWBKTZOKHVUJKIP-NSCUHMNNSA-M
MW151.14 g/mol
LogP-0.82
Rot. Bonds2

About (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

(E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 22342672) has the molecular formula C7H7N2O2- and a molecular weight of 151.14 g/mol. Its IUPAC name is (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID22342672
Molecular FormulaC7H7N2O2-
Molecular Weight151.14 g/mol
Exact Mass151.05
IUPAC Name(E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCn1cnc(/C=C/C(=O)[O-])c1
InChIInChI=1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/p-1/b3-2+
InChIKeyWBKTZOKHVUJKIP-NSCUHMNNSA-M
XLogP-0.82
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 5-0.82
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 (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 22342672) is (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is Cn1cnc(/C=C/C(=O)[O-])c1.
What is the InChIKey of (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is WBKTZOKHVUJKIP-NSCUHMNNSA-M. The full InChI is InChI=1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/p-1/b3-2+.
What are the key properties of (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
(E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 151.14 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 22342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).