1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea

C9H15ClN2O — CID 108915767

IUPAC1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea
SMILESO=C(N/C=C/C1CC1)NCCCCl
InChIInChI=1S/C9H15ClN2O/c10-5-1-6-11-9(13)12-7-4-8-2-3-8/h4,7-8H,1-3,5-6H2,(H2,11,12,13)/b7-4+
InChIKeyZSIGDPKXBKBBTF-QPJJXVBHSA-N
MW202.68 g/mol
LogP1.84
Rot. Bonds5

About 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea

1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea (PubChem CID 108915767) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea
PubChem CID108915767
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea
SMILESO=C(N/C=C/C1CC1)NCCCCl
InChIInChI=1S/C9H15ClN2O/c10-5-1-6-11-9(13)12-7-4-8-2-3-8/h4,7-8H,1-3,5-6H2,(H2,11,12,13)/b7-4+
InChIKeyZSIGDPKXBKBBTF-QPJJXVBHSA-N
XLogP1.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
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'}

Analyze 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea?
The IUPAC name of 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea (CID 108915767) is 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea?
The canonical SMILES for 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea is O=C(N/C=C/C1CC1)NCCCCl.
What is the InChIKey of 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea?
The InChIKey is ZSIGDPKXBKBBTF-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H15ClN2O/c10-5-1-6-11-9(13)12-7-4-8-2-3-8/h4,7-8H,1-3,5-6H2,(H2,11,12,13)/b7-4+.
What are the key properties of 1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea?
1-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea has a molecular weight of 202.68 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-(3-chloropropyl)-3-[(E)-2-cyclopropylethenyl]urea is sourced from PubChem (CID 108915767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).