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

C6H11ClN2O — CID 108909489

IUPAC1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea
SMILESC/C=C/NC(=O)NCCCl
InChIInChI=1S/C6H11ClN2O/c1-2-4-8-6(10)9-5-3-7/h2,4H,3,5H2,1H3,(H2,8,9,10)/b4-2+
InChIKeyJDWYVHSHFQHQCC-DUXPYHPUSA-N
MW162.62 g/mol
LogP1.06
Rot. Bonds3

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

1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea (PubChem CID 108909489) has the molecular formula C6H11ClN2O and a molecular weight of 162.62 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea
PubChem CID108909489
Molecular FormulaC6H11ClN2O
Molecular Weight162.62 g/mol
Exact Mass162.06
IUPAC Name1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea
SMILESC/C=C/NC(=O)NCCCl
InChIInChI=1S/C6H11ClN2O/c1-2-4-8-6(10)9-5-3-7/h2,4H,3,5H2,1H3,(H2,8,9,10)/b4-2+
InChIKeyJDWYVHSHFQHQCC-DUXPYHPUSA-N
XLogP1.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.06
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-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea (CID 108909489) is 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea is C/C=C/NC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea?
The InChIKey is JDWYVHSHFQHQCC-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H11ClN2O/c1-2-4-8-6(10)9-5-3-7/h2,4H,3,5H2,1H3,(H2,8,9,10)/b4-2+.
What are the key properties of 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea?
1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea has a molecular weight of 162.62 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea is sourced from PubChem (CID 108909489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).