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

C7H13ClN2O — CID 81430218

IUPAC1-[(E)-4-chlorobut-2-enyl]-3-ethylurea
SMILESCCNC(=O)NC/C=C/CCl
InChIInChI=1S/C7H13ClN2O/c1-2-9-7(11)10-6-4-3-5-8/h3-4H,2,5-6H2,1H3,(H2,9,10,11)/b4-3+
InChIKeyBUEOQTAHQHFQAK-ONEGZZNKSA-N
MW176.65 g/mol
LogP1.10
Rot. Bonds4

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

1-[(E)-4-chlorobut-2-enyl]-3-ethylurea (PubChem CID 81430218) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]-3-ethylurea
PubChem CID81430218
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name1-[(E)-4-chlorobut-2-enyl]-3-ethylurea
SMILESCCNC(=O)NC/C=C/CCl
InChIInChI=1S/C7H13ClN2O/c1-2-9-7(11)10-6-4-3-5-8/h3-4H,2,5-6H2,1H3,(H2,9,10,11)/b4-3+
InChIKeyBUEOQTAHQHFQAK-ONEGZZNKSA-N
XLogP1.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 51.10
H-Bond Donors ≤ 52
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 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea (CID 81430218) is 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea is CCNC(=O)NC/C=C/CCl.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea?
The InChIKey is BUEOQTAHQHFQAK-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-2-9-7(11)10-6-4-3-5-8/h3-4H,2,5-6H2,1H3,(H2,9,10,11)/b4-3+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea?
1-[(E)-4-chlorobut-2-enyl]-3-ethylurea has a molecular weight of 176.65 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]-3-ethylurea is sourced from PubChem (CID 81430218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).