4-isocyanato-2-methylidenebutanamide

C6H8N2O2 — CID 22272262

IUPAC4-isocyanato-2-methylidenebutanamide
SMILESC=C(CCN=C=O)C(N)=O
InChIInChI=1S/C6H8N2O2/c1-5(6(7)10)2-3-8-4-9/h1-3H2,(H2,7,10)
InChIKeyJUCNDNKUIHSPPS-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.25
Rot. Bonds4

About 4-isocyanato-2-methylidenebutanamide

4-isocyanato-2-methylidenebutanamide (PubChem CID 22272262) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-isocyanato-2-methylidenebutanamide.

Molecular Properties

Compound Name4-isocyanato-2-methylidenebutanamide
PubChem CID22272262
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name4-isocyanato-2-methylidenebutanamide
SMILESC=C(CCN=C=O)C(N)=O
InChIInChI=1S/C6H8N2O2/c1-5(6(7)10)2-3-8-4-9/h1-3H2,(H2,7,10)
InChIKeyJUCNDNKUIHSPPS-UHFFFAOYSA-N
XLogP-0.25
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.25
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-methylidenebutanamide?
The IUPAC name of 4-isocyanato-2-methylidenebutanamide (CID 22272262) is 4-isocyanato-2-methylidenebutanamide.
What is the SMILES notation for 4-isocyanato-2-methylidenebutanamide?
The canonical SMILES for 4-isocyanato-2-methylidenebutanamide is C=C(CCN=C=O)C(N)=O.
What is the InChIKey of 4-isocyanato-2-methylidenebutanamide?
The InChIKey is JUCNDNKUIHSPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-5(6(7)10)2-3-8-4-9/h1-3H2,(H2,7,10).
What are the key properties of 4-isocyanato-2-methylidenebutanamide?
4-isocyanato-2-methylidenebutanamide has a molecular weight of 140.14 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-methylidenebutanamide is sourced from PubChem (CID 22272262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).