1,4-diisocyanatobutan-2-one

C6H6N2O3 — CID 87560805

IUPAC1,4-diisocyanatobutan-2-one
SMILESO=C=NCCC(=O)CN=C=O
InChIInChI=1S/C6H6N2O3/c9-4-7-2-1-6(11)3-8-5-10/h1-3H2
InChIKeyQJWCVHZGCYDQGP-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.38
Rot. Bonds5

About 1,4-diisocyanatobutan-2-one

1,4-diisocyanatobutan-2-one (PubChem CID 87560805) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 1,4-diisocyanatobutan-2-one.

Molecular Properties

Compound Name1,4-diisocyanatobutan-2-one
PubChem CID87560805
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name1,4-diisocyanatobutan-2-one
SMILESO=C=NCCC(=O)CN=C=O
InChIInChI=1S/C6H6N2O3/c9-4-7-2-1-6(11)3-8-5-10/h1-3H2
InChIKeyQJWCVHZGCYDQGP-UHFFFAOYSA-N
XLogP-0.38
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,4-diisocyanatobutan-2-one?
The IUPAC name of 1,4-diisocyanatobutan-2-one (CID 87560805) is 1,4-diisocyanatobutan-2-one.
What is the SMILES notation for 1,4-diisocyanatobutan-2-one?
The canonical SMILES for 1,4-diisocyanatobutan-2-one is O=C=NCCC(=O)CN=C=O.
What is the InChIKey of 1,4-diisocyanatobutan-2-one?
The InChIKey is QJWCVHZGCYDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c9-4-7-2-1-6(11)3-8-5-10/h1-3H2.
What are the key properties of 1,4-diisocyanatobutan-2-one?
1,4-diisocyanatobutan-2-one has a molecular weight of 154.12 g/mol, XLogP of -0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanatobutan-2-one is sourced from PubChem (CID 87560805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).