3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea

C8H15ClN2O — CID 81431122

IUPAC3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC/C=C/CCl
InChIInChI=1S/C8H15ClN2O/c1-3-11(2)8(12)10-7-5-4-6-9/h4-5H,3,6-7H2,1-2H3,(H,10,12)/b5-4+
InChIKeyNGTKAYZATBYYMN-SNAWJCMRSA-N
MW190.67 g/mol
LogP1.44
Rot. Bonds4

About 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea

3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea (PubChem CID 81431122) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea
PubChem CID81431122
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC/C=C/CCl
InChIInChI=1S/C8H15ClN2O/c1-3-11(2)8(12)10-7-5-4-6-9/h4-5H,3,6-7H2,1-2H3,(H,10,12)/b5-4+
InChIKeyNGTKAYZATBYYMN-SNAWJCMRSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea (CID 81431122) is 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea is CCN(C)C(=O)NC/C=C/CCl.
What is the InChIKey of 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea?
The InChIKey is NGTKAYZATBYYMN-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-3-11(2)8(12)10-7-5-4-6-9/h4-5H,3,6-7H2,1-2H3,(H,10,12)/b5-4+.
What are the key properties of 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea?
3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea has a molecular weight of 190.67 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 81431122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).