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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Related Compounds

[(1E)-buta-1,3-dienyl] hydrogen carbonate
CID 102018408
buta-1,3-dienyl 2-hydroxyacetate
CID 174778577
[(E)-2-aminoethenyl] carbamate
CID 154551907
(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
CID 141223387
sodium;ethenyl carbamate;hydride
CID 174882073
[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
CID 134872844
[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate
CID 172553918
[(1E)-buta-1,3-dienyl] 5-chloropentanoate
CID 172553907
O-[(1Z)-buta-1,3-dienyl]hydroxylamine
CID 143339294
[(1E)-buta-1,3-dienyl] 4-iodobenzoate
CID 172553888
prop-2-enamide;ruthenium
CID 90254548
ethane;(2Z)-penta-2,4-dienamide
CID 143902044

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).