1-butoxy-3-prop-2-enylurea

C8H16N2O2 — CID 54170543

IUPAC1-butoxy-3-prop-2-enylurea
SMILESC=CCNC(=O)NOCCCC
InChIInChI=1S/C8H16N2O2/c1-3-5-7-12-10-8(11)9-6-4-2/h4H,2-3,5-7H2,1H3,(H2,9,10,11)
InChIKeyOUSGIJXFDBXPEA-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.20
Rot. Bonds6

About 1-butoxy-3-prop-2-enylurea

1-butoxy-3-prop-2-enylurea (PubChem CID 54170543) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-butoxy-3-prop-2-enylurea.

Molecular Properties

Compound Name1-butoxy-3-prop-2-enylurea
PubChem CID54170543
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-butoxy-3-prop-2-enylurea
SMILESC=CCNC(=O)NOCCCC
InChIInChI=1S/C8H16N2O2/c1-3-5-7-12-10-8(11)9-6-4-2/h4H,2-3,5-7H2,1H3,(H2,9,10,11)
InChIKeyOUSGIJXFDBXPEA-UHFFFAOYSA-N
XLogP1.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.20
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-prop-2-enylurea?
The IUPAC name of 1-butoxy-3-prop-2-enylurea (CID 54170543) is 1-butoxy-3-prop-2-enylurea.
What is the SMILES notation for 1-butoxy-3-prop-2-enylurea?
The canonical SMILES for 1-butoxy-3-prop-2-enylurea is C=CCNC(=O)NOCCCC.
What is the InChIKey of 1-butoxy-3-prop-2-enylurea?
The InChIKey is OUSGIJXFDBXPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-5-7-12-10-8(11)9-6-4-2/h4H,2-3,5-7H2,1H3,(H2,9,10,11).
What are the key properties of 1-butoxy-3-prop-2-enylurea?
1-butoxy-3-prop-2-enylurea has a molecular weight of 172.23 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-prop-2-enylurea is sourced from PubChem (CID 54170543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).