1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea

C8H14N2O2 — CID 87430258

IUPAC1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)CC1CO1
InChIInChI=1S/C8H14N2O2/c1-3-4-9-8(11)10(2)5-7-6-12-7/h3,7H,1,4-6H2,2H3,(H,9,11)
InChIKeyMHOJJTNVNQWTDQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.21
Rot. Bonds4

About 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea

1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea (PubChem CID 87430258) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea
PubChem CID87430258
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)CC1CO1
InChIInChI=1S/C8H14N2O2/c1-3-4-9-8(11)10(2)5-7-6-12-7/h3,7H,1,4-6H2,2H3,(H,9,11)
InChIKeyMHOJJTNVNQWTDQ-UHFFFAOYSA-N
XLogP0.21
TPSA44.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea?
The IUPAC name of 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea (CID 87430258) is 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea?
The canonical SMILES for 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea is C=CCNC(=O)N(C)CC1CO1.
What is the InChIKey of 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea?
The InChIKey is MHOJJTNVNQWTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-4-9-8(11)10(2)5-7-6-12-7/h3,7H,1,4-6H2,2H3,(H,9,11).
What are the key properties of 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea?
1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea has a molecular weight of 170.21 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea is sourced from PubChem (CID 87430258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).