1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride

C11H15ClN2O4 — CID 174597253

IUPAC1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride
SMILESC=CCOC(=O)C(C(=O)OCC)n1ccnc1.Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-3-7-17-11(15)9(10(14)16-4-2)13-6-5-12-8-13;/h3,5-6,8-9H,1,4,7H2,2H3;1H
InChIKeyMWCKDZOFQIXNOQ-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.14
Rot. Bonds6

About 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride

1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride (PubChem CID 174597253) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride.

Molecular Properties

Compound Name1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride
PubChem CID174597253
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride
SMILESC=CCOC(=O)C(C(=O)OCC)n1ccnc1.Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-3-7-17-11(15)9(10(14)16-4-2)13-6-5-12-8-13;/h3,5-6,8-9H,1,4,7H2,2H3;1H
InChIKeyMWCKDZOFQIXNOQ-UHFFFAOYSA-N
XLogP1.14
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride?
The IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride (CID 174597253) is 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride.
What is the SMILES notation for 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride?
The canonical SMILES for 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride is C=CCOC(=O)C(C(=O)OCC)n1ccnc1.Cl.
What is the InChIKey of 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride?
The InChIKey is MWCKDZOFQIXNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.ClH/c1-3-7-17-11(15)9(10(14)16-4-2)13-6-5-12-8-13;/h3,5-6,8-9H,1,4,7H2,2H3;1H.
What are the key properties of 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride?
1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride has a molecular weight of 274.70 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride is sourced from PubChem (CID 174597253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).