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

C8H15ClN2O — CID 108910974

IUPAC1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)NCCCl
InChIInChI=1S/C8H15ClN2O/c1-7(2)3-5-10-8(12)11-6-4-9/h3,5,7H,4,6H2,1-2H3,(H2,10,11,12)/b5-3+
InChIKeyNDVHVBYUOMONLR-HWKANZROSA-N
MW190.67 g/mol
LogP1.69
Rot. Bonds4

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

1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea (PubChem CID 108910974) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea
PubChem CID108910974
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)NCCCl
InChIInChI=1S/C8H15ClN2O/c1-7(2)3-5-10-8(12)11-6-4-9/h3,5,7H,4,6H2,1-2H3,(H2,10,11,12)/b5-3+
InChIKeyNDVHVBYUOMONLR-HWKANZROSA-N
XLogP1.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-but-1-enyl]-3-(1-chloropropan-2-yl)urea
CID 174270890
1-(3-chloropropyl)-3-[(E)-prop-1-enyl]urea
CID 108909488
1-(2-chloroethyl)-3-[(E)-prop-1-enyl]urea
CID 108909489
1-[(E)-but-1-enyl]-3-(2-methylpropyl)urea
CID 108910543
1-[(E)-but-1-enyl]-3-(3-chloropropyl)urea
CID 108910600
1-[(E)-but-1-enyl]-3-(2-chloroethyl)urea
CID 108910601
1-[(E)-3-methylbut-1-enyl]-3-propylurea
CID 108910882
1-[(E)-3-methylbut-1-enyl]-3-(2-methylpropyl)urea
CID 108910916
1-(3-chloropropyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108910973
1-ethyl-3-[(E)-3-methylbut-1-enyl]urea
CID 108911025
1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea
CID 108911070
1-(3-chloropropyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911346

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea (CID 108910974) is 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea is CC(C)/C=C/NC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea?
The InChIKey is NDVHVBYUOMONLR-HWKANZROSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-7(2)3-5-10-8(12)11-6-4-9/h3,5,7H,4,6H2,1-2H3,(H2,10,11,12)/b5-3+.
What are the key properties of 1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea?
1-(2-chloroethyl)-3-[(E)-3-methylbut-1-enyl]urea has a molecular weight of 190.67 g/mol, XLogP of 1.69, 4 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)-3-methylbut-1-enyl]urea is sourced from PubChem (CID 108910974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).