3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea

C9H16N2O3 — CID 90100578

IUPAC3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea
SMILESCCNC(=O)N(CC1CO1)CC1CO1
InChIInChI=1S/C9H16N2O3/c1-2-10-9(12)11(3-7-5-13-7)4-8-6-14-8/h7-8H,2-6H2,1H3,(H,10,12)
InChIKeyNXCAXSOXWABWFV-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.18
Rot. Bonds5

About 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea

3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea (PubChem CID 90100578) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea.

Molecular Properties

Compound Name3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea
PubChem CID90100578
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea
SMILESCCNC(=O)N(CC1CO1)CC1CO1
InChIInChI=1S/C9H16N2O3/c1-2-10-9(12)11(3-7-5-13-7)4-8-6-14-8/h7-8H,2-6H2,1H3,(H,10,12)
InChIKeyNXCAXSOXWABWFV-UHFFFAOYSA-N
XLogP-0.18
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea?
The IUPAC name of 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea (CID 90100578) is 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea.
What is the SMILES notation for 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea?
The canonical SMILES for 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea is CCNC(=O)N(CC1CO1)CC1CO1.
What is the InChIKey of 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea?
The InChIKey is NXCAXSOXWABWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-10-9(12)11(3-7-5-13-7)4-8-6-14-8/h7-8H,2-6H2,1H3,(H,10,12).
What are the key properties of 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea?
3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea has a molecular weight of 200.24 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-bis(oxiran-2-ylmethyl)urea is sourced from PubChem (CID 90100578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).