1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea

C7H13ClN2O — CID 108910601

IUPAC1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea
SMILESCC/C=C/NC(=O)NCCCl
InChIInChI=1S/C7H13ClN2O/c1-2-3-5-9-7(11)10-6-4-8/h3,5H,2,4,6H2,1H3,(H2,9,10,11)/b5-3+
InChIKeyNFLHZSCKZFTWDT-HWKANZROSA-N
MW176.65 g/mol
LogP1.45
Rot. Bonds4

About 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea

1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea (PubChem CID 108910601) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea
PubChem CID108910601
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea
SMILESCC/C=C/NC(=O)NCCCl
InChIInChI=1S/C7H13ClN2O/c1-2-3-5-9-7(11)10-6-4-8/h3,5H,2,4,6H2,1H3,(H2,9,10,11)/b5-3+
InChIKeyNFLHZSCKZFTWDT-HWKANZROSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(2-chloroethyl)urea?
The IUPAC name of 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea (CID 108910601) is 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea?
The canonical SMILES for 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea is CC/C=C/NC(=O)NCCCl.
What is the InChIKey of 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea?
The InChIKey is NFLHZSCKZFTWDT-HWKANZROSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-2-3-5-9-7(11)10-6-4-8/h3,5H,2,4,6H2,1H3,(H2,9,10,11)/b5-3+.
What are the key properties of 1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea?
1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea has a molecular weight of 176.65 g/mol, XLogP of 1.45, 4 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-(2-chloroethyl)urea is sourced from PubChem (CID 108910601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).