1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea

C9H14N2O3 — CID 59559122

IUPAC1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea
SMILESC=CNC(=O)N[C@@H](CC(C)=O)C(C)=O
InChIInChI=1S/C9H14N2O3/c1-4-10-9(14)11-8(7(3)13)5-6(2)12/h4,8H,1,5H2,2-3H3,(H2,10,11,14)/t8-/m0/s1
InChIKeyCHBZLCQKCCMITK-QMMMGPOBSA-N
MW198.22 g/mol
LogP0.37
Rot. Bonds5

About 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea

1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea (PubChem CID 59559122) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea.

Molecular Properties

Compound Name1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea
PubChem CID59559122
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea
SMILESC=CNC(=O)N[C@@H](CC(C)=O)C(C)=O
InChIInChI=1S/C9H14N2O3/c1-4-10-9(14)11-8(7(3)13)5-6(2)12/h4,8H,1,5H2,2-3H3,(H2,10,11,14)/t8-/m0/s1
InChIKeyCHBZLCQKCCMITK-QMMMGPOBSA-N
XLogP0.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea?
The IUPAC name of 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea (CID 59559122) is 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea.
What is the SMILES notation for 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea?
The canonical SMILES for 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea is C=CNC(=O)N[C@@H](CC(C)=O)C(C)=O.
What is the InChIKey of 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea?
The InChIKey is CHBZLCQKCCMITK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-10-9(14)11-8(7(3)13)5-6(2)12/h4,8H,1,5H2,2-3H3,(H2,10,11,14)/t8-/m0/s1.
What are the key properties of 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea?
1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea has a molecular weight of 198.22 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea is sourced from PubChem (CID 59559122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).