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

C8H14N2O4 — CID 89219969

IUPAC1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea
SMILESO=C(NCC1CO1)N(CO)CC1CO1
InChIInChI=1S/C8H14N2O4/c11-5-10(2-7-4-14-7)8(12)9-1-6-3-13-6/h6-7,11H,1-5H2,(H,9,12)
InChIKeyXIMFPDWRNOWYGZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.25
Rot. Bonds5

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

1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea (PubChem CID 89219969) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea
PubChem CID89219969
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea
SMILESO=C(NCC1CO1)N(CO)CC1CO1
InChIInChI=1S/C8H14N2O4/c11-5-10(2-7-4-14-7)8(12)9-1-6-3-13-6/h6-7,11H,1-5H2,(H,9,12)
InChIKeyXIMFPDWRNOWYGZ-UHFFFAOYSA-N
XLogP-1.25
TPSA77.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea?
The IUPAC name of 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea (CID 89219969) is 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea.
What is the SMILES notation for 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea?
The canonical SMILES for 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea is O=C(NCC1CO1)N(CO)CC1CO1.
What is the InChIKey of 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea?
The InChIKey is XIMFPDWRNOWYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c11-5-10(2-7-4-14-7)8(12)9-1-6-3-13-6/h6-7,11H,1-5H2,(H,9,12).
What are the key properties of 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea?
1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea has a molecular weight of 202.21 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-1,3-bis(oxiran-2-ylmethyl)urea is sourced from PubChem (CID 89219969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).