2-isocyanatobuta-1,3-diene

C5H5NO — CID 15688719

IUPAC2-isocyanatobuta-1,3-diene
SMILESC=CC(=C)N=C=O
InChIInChI=1S/C5H5NO/c1-3-5(2)6-4-7/h3H,1-2H2
InChIKeyUGHGGLFYPZNQST-UHFFFAOYSA-N
MW95.10 g/mol
LogP1.02
Rot. Bonds2

About 2-isocyanatobuta-1,3-diene

2-isocyanatobuta-1,3-diene (PubChem CID 15688719) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 2-isocyanatobuta-1,3-diene.

Molecular Properties

Compound Name2-isocyanatobuta-1,3-diene
PubChem CID15688719
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name2-isocyanatobuta-1,3-diene
SMILESC=CC(=C)N=C=O
InChIInChI=1S/C5H5NO/c1-3-5(2)6-4-7/h3H,1-2H2
InChIKeyUGHGGLFYPZNQST-UHFFFAOYSA-N
XLogP1.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobuta-1,3-diene?
The IUPAC name of 2-isocyanatobuta-1,3-diene (CID 15688719) is 2-isocyanatobuta-1,3-diene.
What is the SMILES notation for 2-isocyanatobuta-1,3-diene?
The canonical SMILES for 2-isocyanatobuta-1,3-diene is C=CC(=C)N=C=O.
What is the InChIKey of 2-isocyanatobuta-1,3-diene?
The InChIKey is UGHGGLFYPZNQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c1-3-5(2)6-4-7/h3H,1-2H2.
What are the key properties of 2-isocyanatobuta-1,3-diene?
2-isocyanatobuta-1,3-diene has a molecular weight of 95.10 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobuta-1,3-diene is sourced from PubChem (CID 15688719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).