3-isocyanatobuta-1,2-diene

C5H5NO — CID 15688710

IUPAC3-isocyanatobuta-1,2-diene
SMILESC=C=C(C)N=C=O
InChIInChI=1S/C5H5NO/c1-3-5(2)6-4-7/h1H2,2H3
InChIKeyFFYWAEOCBMORBA-UHFFFAOYSA-N
MW95.10 g/mol
LogP1.01
Rot. Bonds1

About 3-isocyanatobuta-1,2-diene

3-isocyanatobuta-1,2-diene (PubChem CID 15688710) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 3-isocyanatobuta-1,2-diene.

Molecular Properties

Compound Name3-isocyanatobuta-1,2-diene
PubChem CID15688710
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name3-isocyanatobuta-1,2-diene
SMILESC=C=C(C)N=C=O
InChIInChI=1S/C5H5NO/c1-3-5(2)6-4-7/h1H2,2H3
InChIKeyFFYWAEOCBMORBA-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 3-isocyanatobuta-1,2-diene?
The IUPAC name of 3-isocyanatobuta-1,2-diene (CID 15688710) is 3-isocyanatobuta-1,2-diene.
What is the SMILES notation for 3-isocyanatobuta-1,2-diene?
The canonical SMILES for 3-isocyanatobuta-1,2-diene is C=C=C(C)N=C=O.
What is the InChIKey of 3-isocyanatobuta-1,2-diene?
The InChIKey is FFYWAEOCBMORBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c1-3-5(2)6-4-7/h1H2,2H3.
What are the key properties of 3-isocyanatobuta-1,2-diene?
3-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 3-isocyanatobuta-1,2-diene is sourced from PubChem (CID 15688710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).