1-isocyanatobuta-1,2-diene

C5H5NO — CID 15688707

IUPAC1-isocyanatobuta-1,2-diene
SMILESCC=C=CN=C=O
InChIInChI=1S/C5H5NO/c1-2-3-4-6-5-7/h2,4H,1H3
InChIKeyVZDXFWUJHMDOCW-UHFFFAOYSA-N
MW95.10 g/mol
LogP1.01
Rot. Bonds1

About 1-isocyanatobuta-1,2-diene

1-isocyanatobuta-1,2-diene (PubChem CID 15688707) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 1-isocyanatobuta-1,2-diene.

Molecular Properties

Compound Name1-isocyanatobuta-1,2-diene
PubChem CID15688707
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name1-isocyanatobuta-1,2-diene
SMILESCC=C=CN=C=O
InChIInChI=1S/C5H5NO/c1-2-3-4-6-5-7/h2,4H,1H3
InChIKeyVZDXFWUJHMDOCW-UHFFFAOYSA-N
XLogP1.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 51.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanatobuta-1,2-diene?
The IUPAC name of 1-isocyanatobuta-1,2-diene (CID 15688707) is 1-isocyanatobuta-1,2-diene.
What is the SMILES notation for 1-isocyanatobuta-1,2-diene?
The canonical SMILES for 1-isocyanatobuta-1,2-diene is CC=C=CN=C=O.
What is the InChIKey of 1-isocyanatobuta-1,2-diene?
The InChIKey is VZDXFWUJHMDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c1-2-3-4-6-5-7/h2,4H,1H3.
What are the key properties of 1-isocyanatobuta-1,2-diene?
1-isocyanatobuta-1,2-diene has a molecular weight of 95.10 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatobuta-1,2-diene is sourced from PubChem (CID 15688707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).