3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea

C8H16N2O2 — CID 108910700

IUPAC3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCC/C=C/NC(=O)N(C)CCO
InChIInChI=1S/C8H16N2O2/c1-3-4-5-9-8(12)10(2)6-7-11/h4-5,11H,3,6-7H2,1-2H3,(H,9,12)/b5-4+
InChIKeyLFSOWLMGJAJOJF-SNAWJCMRSA-N
MW172.23 g/mol
LogP0.54
Rot. Bonds4

About 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea

3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 108910700) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea
PubChem CID108910700
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCC/C=C/NC(=O)N(C)CCO
InChIInChI=1S/C8H16N2O2/c1-3-4-5-9-8(12)10(2)6-7-11/h4-5,11H,3,6-7H2,1-2H3,(H,9,12)/b5-4+
InChIKeyLFSOWLMGJAJOJF-SNAWJCMRSA-N
XLogP0.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea (CID 108910700) is 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea is CC/C=C/NC(=O)N(C)CCO.
What is the InChIKey of 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is LFSOWLMGJAJOJF-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-4-5-9-8(12)10(2)6-7-11/h4-5,11H,3,6-7H2,1-2H3,(H,9,12)/b5-4+.
What are the key properties of 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea?
3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 172.23 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 108910700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).