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

C7H13ClN2O — CID 81430514

IUPAC3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC/C=C/CCl
InChIInChI=1S/C7H13ClN2O/c1-10(2)7(11)9-6-4-3-5-8/h3-4H,5-6H2,1-2H3,(H,9,11)/b4-3+
InChIKeyMVPUDSYRZLAHGI-ONEGZZNKSA-N
MW176.65 g/mol
LogP1.05
Rot. Bonds3

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

3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea (PubChem CID 81430514) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea
PubChem CID81430514
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC/C=C/CCl
InChIInChI=1S/C7H13ClN2O/c1-10(2)7(11)9-6-4-3-5-8/h3-4H,5-6H2,1-2H3,(H,9,11)/b4-3+
InChIKeyMVPUDSYRZLAHGI-ONEGZZNKSA-N
XLogP1.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 51.05
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-dimethylurea?
The IUPAC name of 3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea (CID 81430514) is 3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea is CN(C)C(=O)NC/C=C/CCl.
What is the InChIKey of 3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea?
The InChIKey is MVPUDSYRZLAHGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-10(2)7(11)9-6-4-3-5-8/h3-4H,5-6H2,1-2H3,(H,9,11)/b4-3+.
What are the key properties of 3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea?
3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea has a molecular weight of 176.65 g/mol, XLogP of 1.05, 3 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-dimethylurea is sourced from PubChem (CID 81430514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).