but-3-enylidenecarbamic acid

C5H7NO2 — CID 57167904

IUPACbut-3-enylidenecarbamic acid
SMILESC=CCC=NC(=O)O
InChIInChI=1S/C5H7NO2/c1-2-3-4-6-5(7)8/h2,4H,1,3H2,(H,7,8)
InChIKeyDYZWBKIYJWKEFX-UHFFFAOYSA-N
MW113.12 g/mol
LogP1.31
Rot. Bonds2

About but-3-enylidenecarbamic acid

but-3-enylidenecarbamic acid (PubChem CID 57167904) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is but-3-enylidenecarbamic acid.

Molecular Properties

Compound Namebut-3-enylidenecarbamic acid
PubChem CID57167904
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Namebut-3-enylidenecarbamic acid
SMILESC=CCC=NC(=O)O
InChIInChI=1S/C5H7NO2/c1-2-3-4-6-5(7)8/h2,4H,1,3H2,(H,7,8)
InChIKeyDYZWBKIYJWKEFX-UHFFFAOYSA-N
XLogP1.31
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enylidenecarbamic acid?
The IUPAC name of but-3-enylidenecarbamic acid (CID 57167904) is but-3-enylidenecarbamic acid.
What is the SMILES notation for but-3-enylidenecarbamic acid?
The canonical SMILES for but-3-enylidenecarbamic acid is C=CCC=NC(=O)O.
What is the InChIKey of but-3-enylidenecarbamic acid?
The InChIKey is DYZWBKIYJWKEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-3-4-6-5(7)8/h2,4H,1,3H2,(H,7,8).
What are the key properties of but-3-enylidenecarbamic acid?
but-3-enylidenecarbamic acid has a molecular weight of 113.12 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enylidenecarbamic acid is sourced from PubChem (CID 57167904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).