1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea

C12H20N2O2 — CID 20649882

IUPAC1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1CC2C=CC1O2
InChIInChI=1S/C12H20N2O2/c1-2-3-6-13-12(15)14-8-9-7-10-4-5-11(9)16-10/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,15)
InChIKeySDEMBGJUQHBKCH-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.43
Rot. Bonds5

About 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea

1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea (PubChem CID 20649882) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea
PubChem CID20649882
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1CC2C=CC1O2
InChIInChI=1S/C12H20N2O2/c1-2-3-6-13-12(15)14-8-9-7-10-4-5-11(9)16-10/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,15)
InChIKeySDEMBGJUQHBKCH-UHFFFAOYSA-N
XLogP1.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea?
The IUPAC name of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea (CID 20649882) is 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea.
What is the SMILES notation for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea?
The canonical SMILES for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea is CCCCNC(=O)NCC1CC2C=CC1O2.
What is the InChIKey of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea?
The InChIKey is SDEMBGJUQHBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-3-6-13-12(15)14-8-9-7-10-4-5-11(9)16-10/h4-5,9-11H,2-3,6-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea?
1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea has a molecular weight of 224.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea is sourced from PubChem (CID 20649882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).