butylidenecarbamic acid

C5H9NO2 — CID 151153012

IUPACbutylidenecarbamic acid
SMILESCCCC=NC(=O)O
InChIInChI=1S/C5H9NO2/c1-2-3-4-6-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyMYPVLQMKAPGBQM-UHFFFAOYSA-N
MW115.13 g/mol
LogP1.54
Rot. Bonds2

About butylidenecarbamic acid

butylidenecarbamic acid (PubChem CID 151153012) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is butylidenecarbamic acid.

Molecular Properties

Compound Namebutylidenecarbamic acid
PubChem CID151153012
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namebutylidenecarbamic acid
SMILESCCCC=NC(=O)O
InChIInChI=1S/C5H9NO2/c1-2-3-4-6-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyMYPVLQMKAPGBQM-UHFFFAOYSA-N
XLogP1.54
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butylidenecarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butylidenecarbamic acid?
The IUPAC name of butylidenecarbamic acid (CID 151153012) is butylidenecarbamic acid.
What is the SMILES notation for butylidenecarbamic acid?
The canonical SMILES for butylidenecarbamic acid is CCCC=NC(=O)O.
What is the InChIKey of butylidenecarbamic acid?
The InChIKey is MYPVLQMKAPGBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-3-4-6-5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of butylidenecarbamic acid?
butylidenecarbamic acid has a molecular weight of 115.13 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylidenecarbamic acid is sourced from PubChem (CID 151153012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).