1,5-diisocyanatopentan-3-one

C7H8N2O3 — CID 22149411

IUPAC1,5-diisocyanatopentan-3-one
SMILESO=C=NCCC(=O)CCN=C=O
InChIInChI=1S/C7H8N2O3/c10-5-8-3-1-7(12)2-4-9-6-11/h1-4H2
InChIKeyCAPJHLPWHZEPPA-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.01
Rot. Bonds6

About 1,5-diisocyanatopentan-3-one

1,5-diisocyanatopentan-3-one (PubChem CID 22149411) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 1,5-diisocyanatopentan-3-one.

Molecular Properties

Compound Name1,5-diisocyanatopentan-3-one
PubChem CID22149411
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name1,5-diisocyanatopentan-3-one
SMILESO=C=NCCC(=O)CCN=C=O
InChIInChI=1S/C7H8N2O3/c10-5-8-3-1-7(12)2-4-9-6-11/h1-4H2
InChIKeyCAPJHLPWHZEPPA-UHFFFAOYSA-N
XLogP0.01
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.01
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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Related Compounds

1,4-Diisocyanatobutan-2-one
CID 87560805
Butan-2-one;1,6-diisocyanatohexane
CID 159682468
Butane-2,3-dione;1-isocyanatopentane
CID 174341882

Frequently Asked Questions

What is the IUPAC name of 1,5-diisocyanatopentan-3-one?
The IUPAC name of 1,5-diisocyanatopentan-3-one (CID 22149411) is 1,5-diisocyanatopentan-3-one.
What is the SMILES notation for 1,5-diisocyanatopentan-3-one?
The canonical SMILES for 1,5-diisocyanatopentan-3-one is O=C=NCCC(=O)CCN=C=O.
What is the InChIKey of 1,5-diisocyanatopentan-3-one?
The InChIKey is CAPJHLPWHZEPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c10-5-8-3-1-7(12)2-4-9-6-11/h1-4H2.
What are the key properties of 1,5-diisocyanatopentan-3-one?
1,5-diisocyanatopentan-3-one has a molecular weight of 168.15 g/mol, XLogP of 0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diisocyanatopentan-3-one is sourced from PubChem (CID 22149411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).