2-isocyanatobutanamide

C5H8N2O2 — CID 141411548

IUPAC2-isocyanatobutanamide
SMILESCCC(N=C=O)C(N)=O
InChIInChI=1S/C5H8N2O2/c1-2-4(5(6)9)7-3-8/h4H,2H2,1H3,(H2,6,9)
InChIKeyDJGMZDZBUPGVPV-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.41
Rot. Bonds3

About 2-isocyanatobutanamide

2-isocyanatobutanamide (PubChem CID 141411548) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-isocyanatobutanamide.

Molecular Properties

Compound Name2-isocyanatobutanamide
PubChem CID141411548
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name2-isocyanatobutanamide
SMILESCCC(N=C=O)C(N)=O
InChIInChI=1S/C5H8N2O2/c1-2-4(5(6)9)7-3-8/h4H,2H2,1H3,(H2,6,9)
InChIKeyDJGMZDZBUPGVPV-UHFFFAOYSA-N
XLogP-0.41
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobutanamide?
The IUPAC name of 2-isocyanatobutanamide (CID 141411548) is 2-isocyanatobutanamide.
What is the SMILES notation for 2-isocyanatobutanamide?
The canonical SMILES for 2-isocyanatobutanamide is CCC(N=C=O)C(N)=O.
What is the InChIKey of 2-isocyanatobutanamide?
The InChIKey is DJGMZDZBUPGVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-2-4(5(6)9)7-3-8/h4H,2H2,1H3,(H2,6,9).
What are the key properties of 2-isocyanatobutanamide?
2-isocyanatobutanamide has a molecular weight of 128.13 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobutanamide is sourced from PubChem (CID 141411548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).