1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea

C8H15ClN2O — CID 108910600

IUPAC1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea
SMILESCC/C=C/NC(=O)NCCCCl
InChIInChI=1S/C8H15ClN2O/c1-2-3-6-10-8(12)11-7-4-5-9/h3,6H,2,4-5,7H2,1H3,(H2,10,11,12)/b6-3+
InChIKeyVIFKDSRJFATWKQ-ZZXKWVIFSA-N
MW190.67 g/mol
LogP1.84
Rot. Bonds5

About 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea

1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea (PubChem CID 108910600) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea
PubChem CID108910600
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea
SMILESCC/C=C/NC(=O)NCCCCl
InChIInChI=1S/C8H15ClN2O/c1-2-3-6-10-8(12)11-7-4-5-9/h3,6H,2,4-5,7H2,1H3,(H2,10,11,12)/b6-3+
InChIKeyVIFKDSRJFATWKQ-ZZXKWVIFSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea?
The IUPAC name of 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea (CID 108910600) is 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea.
What is the SMILES notation for 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea?
The canonical SMILES for 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea is CC/C=C/NC(=O)NCCCCl.
What is the InChIKey of 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea?
The InChIKey is VIFKDSRJFATWKQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-2-3-6-10-8(12)11-7-4-5-9/h3,6H,2,4-5,7H2,1H3,(H2,10,11,12)/b6-3+.
What are the key properties of 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea?
1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea has a molecular weight of 190.67 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea is sourced from PubChem (CID 108910600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).