1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one

C9H13ClN2O — CID 80580476

IUPAC1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(C/C=C/CCl)c1=O
InChIInChI=1S/C9H13ClN2O/c1-2-11-7-8-12(9(11)13)6-4-3-5-10/h3-4,7-8H,2,5-6H2,1H3/b4-3+
InChIKeyNEPVFDSESXJITH-ONEGZZNKSA-N
MW200.67 g/mol
LogP1.46
Rot. Bonds4

About 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one

1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one (PubChem CID 80580476) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one
PubChem CID80580476
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one
SMILESCCn1ccn(C/C=C/CCl)c1=O
InChIInChI=1S/C9H13ClN2O/c1-2-11-7-8-12(9(11)13)6-4-3-5-10/h3-4,7-8H,2,5-6H2,1H3/b4-3+
InChIKeyNEPVFDSESXJITH-ONEGZZNKSA-N
XLogP1.46
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one (CID 80580476) is 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one is CCn1ccn(C/C=C/CCl)c1=O.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one?
The InChIKey is NEPVFDSESXJITH-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-2-11-7-8-12(9(11)13)6-4-3-5-10/h3-4,7-8H,2,5-6H2,1H3/b4-3+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one?
1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one has a molecular weight of 200.67 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]-3-ethylimidazol-2-one is sourced from PubChem (CID 80580476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).