3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea

C9H17ClN2O — CID 81429632

IUPAC3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC/C=C/CCl
InChIInChI=1S/C9H17ClN2O/c1-3-12(4-2)9(13)11-8-6-5-7-10/h5-6H,3-4,7-8H2,1-2H3,(H,11,13)/b6-5+
InChIKeyWZXBAZOLOVWYJY-AATRIKPKSA-N
MW204.70 g/mol
LogP1.83
Rot. Bonds5

About 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea

3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea (PubChem CID 81429632) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea
PubChem CID81429632
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC/C=C/CCl
InChIInChI=1S/C9H17ClN2O/c1-3-12(4-2)9(13)11-8-6-5-7-10/h5-6H,3-4,7-8H2,1-2H3,(H,11,13)/b6-5+
InChIKeyWZXBAZOLOVWYJY-AATRIKPKSA-N
XLogP1.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.83
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]-1,1-diethylurea?
The IUPAC name of 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea (CID 81429632) is 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea.
What is the SMILES notation for 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea?
The canonical SMILES for 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea is CCN(CC)C(=O)NC/C=C/CCl.
What is the InChIKey of 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea?
The InChIKey is WZXBAZOLOVWYJY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-3-12(4-2)9(13)11-8-6-5-7-10/h5-6H,3-4,7-8H2,1-2H3,(H,11,13)/b6-5+.
What are the key properties of 3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea?
3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea has a molecular weight of 204.70 g/mol, XLogP of 1.83, 5 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]-1,1-diethylurea is sourced from PubChem (CID 81429632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).