buta-1,3-dienyl carbamate

C5H7NO2 — CID 174727921

IUPACbuta-1,3-dienyl carbamate
SMILESC=CC=COC(N)=O
InChIInChI=1S/C5H7NO2/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H2,6,7)
InChIKeyXZFXBYFHSYDSKK-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.78
Rot. Bonds2

About buta-1,3-dienyl carbamate

buta-1,3-dienyl carbamate (PubChem CID 174727921) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is buta-1,3-dienyl carbamate.

Molecular Properties

Compound Namebuta-1,3-dienyl carbamate
PubChem CID174727921
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Namebuta-1,3-dienyl carbamate
SMILESC=CC=COC(N)=O
InChIInChI=1S/C5H7NO2/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H2,6,7)
InChIKeyXZFXBYFHSYDSKK-UHFFFAOYSA-N
XLogP0.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienyl carbamate?
The IUPAC name of buta-1,3-dienyl carbamate (CID 174727921) is buta-1,3-dienyl carbamate.
What is the SMILES notation for buta-1,3-dienyl carbamate?
The canonical SMILES for buta-1,3-dienyl carbamate is C=CC=COC(N)=O.
What is the InChIKey of buta-1,3-dienyl carbamate?
The InChIKey is XZFXBYFHSYDSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H2,6,7).
What are the key properties of buta-1,3-dienyl carbamate?
buta-1,3-dienyl carbamate has a molecular weight of 113.12 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienyl carbamate is sourced from PubChem (CID 174727921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).