1,4-dimethoxybuta-1,2,3-triene;urea

C7H12N2O3 — CID 88744259

IUPAC1,4-dimethoxybuta-1,2,3-triene;urea
SMILESCOC=C=C=COC.NC(N)=O
InChIInChI=1S/C6H8O2.CH4N2O/c1-7-5-3-4-6-8-2;2-1(3)4/h5-6H,1-2H3;(H4,2,3,4)/b6-5+;
InChIKeyZIICDJJSGWXFAR-IPZCTEOASA-N
MW172.18 g/mol
LogP0.08
Rot. Bonds2

About 1,4-dimethoxybuta-1,2,3-triene;urea

1,4-dimethoxybuta-1,2,3-triene;urea (PubChem CID 88744259) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,4-dimethoxybuta-1,2,3-triene;urea.

Molecular Properties

Compound Name1,4-dimethoxybuta-1,2,3-triene;urea
PubChem CID88744259
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1,4-dimethoxybuta-1,2,3-triene;urea
SMILESCOC=C=C=COC.NC(N)=O
InChIInChI=1S/C6H8O2.CH4N2O/c1-7-5-3-4-6-8-2;2-1(3)4/h5-6H,1-2H3;(H4,2,3,4)/b6-5+;
InChIKeyZIICDJJSGWXFAR-IPZCTEOASA-N
XLogP0.08
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxybuta-1,2,3-triene;urea?
The IUPAC name of 1,4-dimethoxybuta-1,2,3-triene;urea (CID 88744259) is 1,4-dimethoxybuta-1,2,3-triene;urea.
What is the SMILES notation for 1,4-dimethoxybuta-1,2,3-triene;urea?
The canonical SMILES for 1,4-dimethoxybuta-1,2,3-triene;urea is COC=C=C=COC.NC(N)=O.
What is the InChIKey of 1,4-dimethoxybuta-1,2,3-triene;urea?
The InChIKey is ZIICDJJSGWXFAR-IPZCTEOASA-N. The full InChI is InChI=1S/C6H8O2.CH4N2O/c1-7-5-3-4-6-8-2;2-1(3)4/h5-6H,1-2H3;(H4,2,3,4)/b6-5+;.
What are the key properties of 1,4-dimethoxybuta-1,2,3-triene;urea?
1,4-dimethoxybuta-1,2,3-triene;urea has a molecular weight of 172.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxybuta-1,2,3-triene;urea is sourced from PubChem (CID 88744259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).