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

C7H13ClN2O — CID 108909488

IUPAC1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea
SMILESC/C=C/NC(=O)NCCCCl
InChIInChI=1S/C7H13ClN2O/c1-2-5-9-7(11)10-6-3-4-8/h2,5H,3-4,6H2,1H3,(H2,9,10,11)/b5-2+
InChIKeyDHXQCBDSBHYLCY-GORDUTHDSA-N
MW176.65 g/mol
LogP1.45
Rot. Bonds4

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

1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea (PubChem CID 108909488) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea
PubChem CID108909488
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea
SMILESC/C=C/NC(=O)NCCCCl
InChIInChI=1S/C7H13ClN2O/c1-2-5-9-7(11)10-6-3-4-8/h2,5H,3-4,6H2,1H3,(H2,9,10,11)/b5-2+
InChIKeyDHXQCBDSBHYLCY-GORDUTHDSA-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': '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-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea?
The IUPAC name of 1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea (CID 108909488) is 1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea?
The canonical SMILES for 1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea is C/C=C/NC(=O)NCCCCl.
What is the InChIKey of 1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea?
The InChIKey is DHXQCBDSBHYLCY-GORDUTHDSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-2-5-9-7(11)10-6-3-4-8/h2,5H,3-4,6H2,1H3,(H2,9,10,11)/b5-2+.
What are the key properties of 1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea?
1-(3-chloropropyl)-3-[(E)-prop-1-enyl]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-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea is sourced from PubChem (CID 108909488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).