buta-1,3-dienylcarbamic acid

C5H7NO2 — CID 54488847

IUPACbuta-1,3-dienylcarbamic acid
SMILESC=CC=CNC(=O)O
InChIInChI=1S/C5H7NO2/c1-2-3-4-6-5(7)8/h2-4,6H,1H2,(H,7,8)
InChIKeyXUHZSKZXOIAYSU-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.95
Rot. Bonds2

About buta-1,3-dienylcarbamic acid

buta-1,3-dienylcarbamic acid (PubChem CID 54488847) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is buta-1,3-dienylcarbamic acid.

Molecular Properties

Compound Namebuta-1,3-dienylcarbamic acid
PubChem CID54488847
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Namebuta-1,3-dienylcarbamic acid
SMILESC=CC=CNC(=O)O
InChIInChI=1S/C5H7NO2/c1-2-3-4-6-5(7)8/h2-4,6H,1H2,(H,7,8)
InChIKeyXUHZSKZXOIAYSU-UHFFFAOYSA-N
XLogP0.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienylcarbamic acid?
The IUPAC name of buta-1,3-dienylcarbamic acid (CID 54488847) is buta-1,3-dienylcarbamic acid.
What is the SMILES notation for buta-1,3-dienylcarbamic acid?
The canonical SMILES for buta-1,3-dienylcarbamic acid is C=CC=CNC(=O)O.
What is the InChIKey of buta-1,3-dienylcarbamic acid?
The InChIKey is XUHZSKZXOIAYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-3-4-6-5(7)8/h2-4,6H,1H2,(H,7,8).
What are the key properties of buta-1,3-dienylcarbamic acid?
buta-1,3-dienylcarbamic acid has a molecular weight of 113.12 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienylcarbamic acid is sourced from PubChem (CID 54488847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).