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

C9H17ClN2O — CID 108910973

IUPAC1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)NCCCCl
InChIInChI=1S/C9H17ClN2O/c1-8(2)4-7-12-9(13)11-6-3-5-10/h4,7-8H,3,5-6H2,1-2H3,(H2,11,12,13)/b7-4+
InChIKeyIMMGDKNBFGGLEH-QPJJXVBHSA-N
MW204.70 g/mol
LogP2.08
Rot. Bonds5

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

1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea (PubChem CID 108910973) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea
PubChem CID108910973
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)NCCCCl
InChIInChI=1S/C9H17ClN2O/c1-8(2)4-7-12-9(13)11-6-3-5-10/h4,7-8H,3,5-6H2,1-2H3,(H2,11,12,13)/b7-4+
InChIKeyIMMGDKNBFGGLEH-QPJJXVBHSA-N
XLogP2.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.08
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)-3-methylbut-1-enyl]urea?
The IUPAC name of 1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea (CID 108910973) is 1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea?
The canonical SMILES for 1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea is CC(C)/C=C/NC(=O)NCCCCl.
What is the InChIKey of 1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea?
The InChIKey is IMMGDKNBFGGLEH-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-8(2)4-7-12-9(13)11-6-3-5-10/h4,7-8H,3,5-6H2,1-2H3,(H2,11,12,13)/b7-4+.
What are the key properties of 1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea?
1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea has a molecular weight of 204.70 g/mol, XLogP of 2.08, 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)-3-methylbut-1-enyl]urea is sourced from PubChem (CID 108910973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).