3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea

C9H18N2O3 — CID 108910574

IUPAC3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea
SMILESCC/C=C/NC(=O)N(CCO)CCO
InChIInChI=1S/C9H18N2O3/c1-2-3-4-10-9(14)11(5-7-12)6-8-13/h3-4,12-13H,2,5-8H2,1H3,(H,10,14)/b4-3+
InChIKeyKKXJUOUBZSJUIH-ONEGZZNKSA-N
MW202.25 g/mol
LogP-0.09
Rot. Bonds6

About 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea

3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea (PubChem CID 108910574) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea
PubChem CID108910574
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea
SMILESCC/C=C/NC(=O)N(CCO)CCO
InChIInChI=1S/C9H18N2O3/c1-2-3-4-10-9(14)11(5-7-12)6-8-13/h3-4,12-13H,2,5-8H2,1H3,(H,10,14)/b4-3+
InChIKeyKKXJUOUBZSJUIH-ONEGZZNKSA-N
XLogP-0.09
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea?
The IUPAC name of 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea (CID 108910574) is 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea?
The canonical SMILES for 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea is CC/C=C/NC(=O)N(CCO)CCO.
What is the InChIKey of 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea?
The InChIKey is KKXJUOUBZSJUIH-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-2-3-4-10-9(14)11(5-7-12)6-8-13/h3-4,12-13H,2,5-8H2,1H3,(H,10,14)/b4-3+.
What are the key properties of 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea?
3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea has a molecular weight of 202.25 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-1,1-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 108910574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).