1-butyl-3-[(E)-4-chlorobut-2-enyl]urea

C9H17ClN2O — CID 81430217

IUPAC1-butyl-3-[(E)-4-chlorobut-2-enyl]urea
SMILESCCCCNC(=O)NC/C=C/CCl
InChIInChI=1S/C9H17ClN2O/c1-2-3-7-11-9(13)12-8-5-4-6-10/h4-5H,2-3,6-8H2,1H3,(H2,11,12,13)/b5-4+
InChIKeyIWHYCXDGOPHNLJ-SNAWJCMRSA-N
MW204.70 g/mol
LogP1.88
Rot. Bonds6

About 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea

1-butyl-3-[(E)-4-chlorobut-2-enyl]urea (PubChem CID 81430217) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(E)-4-chlorobut-2-enyl]urea
PubChem CID81430217
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name1-butyl-3-[(E)-4-chlorobut-2-enyl]urea
SMILESCCCCNC(=O)NC/C=C/CCl
InChIInChI=1S/C9H17ClN2O/c1-2-3-7-11-9(13)12-8-5-4-6-10/h4-5H,2-3,6-8H2,1H3,(H2,11,12,13)/b5-4+
InChIKeyIWHYCXDGOPHNLJ-SNAWJCMRSA-N
XLogP1.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea?
The IUPAC name of 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea (CID 81430217) is 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea.
What is the SMILES notation for 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea?
The canonical SMILES for 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea is CCCCNC(=O)NC/C=C/CCl.
What is the InChIKey of 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea?
The InChIKey is IWHYCXDGOPHNLJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-2-3-7-11-9(13)12-8-5-4-6-10/h4-5H,2-3,6-8H2,1H3,(H2,11,12,13)/b5-4+.
What are the key properties of 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea?
1-butyl-3-[(E)-4-chlorobut-2-enyl]urea has a molecular weight of 204.70 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-4-chlorobut-2-enyl]urea is sourced from PubChem (CID 81430217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).