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

C8H15ClN2O — CID 81431120

IUPAC1-[(E)-4-chlorobut-2-enyl]-3-propylurea
SMILESCCCNC(=O)NC/C=C/CCl
InChIInChI=1S/C8H15ClN2O/c1-2-6-10-8(12)11-7-4-3-5-9/h3-4H,2,5-7H2,1H3,(H2,10,11,12)/b4-3+
InChIKeyNQKJOOZCMHTLAZ-ONEGZZNKSA-N
MW190.67 g/mol
LogP1.49
Rot. Bonds5

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

1-[(E)-4-chlorobut-2-enyl]-3-propylurea (PubChem CID 81431120) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]-3-propylurea.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]-3-propylurea
PubChem CID81431120
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name1-[(E)-4-chlorobut-2-enyl]-3-propylurea
SMILESCCCNC(=O)NC/C=C/CCl
InChIInChI=1S/C8H15ClN2O/c1-2-6-10-8(12)11-7-4-3-5-9/h3-4H,2,5-7H2,1H3,(H2,10,11,12)/b4-3+
InChIKeyNQKJOOZCMHTLAZ-ONEGZZNKSA-N
XLogP1.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.49
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-propylurea?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-3-propylurea (CID 81431120) is 1-[(E)-4-chlorobut-2-enyl]-3-propylurea.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]-3-propylurea?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]-3-propylurea is CCCNC(=O)NC/C=C/CCl.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]-3-propylurea?
The InChIKey is NQKJOOZCMHTLAZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-2-6-10-8(12)11-7-4-3-5-9/h3-4H,2,5-7H2,1H3,(H2,10,11,12)/b4-3+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]-3-propylurea?
1-[(E)-4-chlorobut-2-enyl]-3-propylurea has a molecular weight of 190.67 g/mol, XLogP of 1.49, 5 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-propylurea is sourced from PubChem (CID 81431120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).