butan-2-one;1,6-diisocyanatohexane

C12H20N2O3 — CID 159682468

IUPACbutan-2-one;1,6-diisocyanatohexane
SMILESCCC(C)=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C4H8O/c11-7-9-5-3-1-2-4-6-10-8-12;1-3-4(2)5/h1-6H2;3H2,1-2H3
InChIKeyMVJJYGYKMCTOTE-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.20
Rot. Bonds8

About butan-2-one;1,6-diisocyanatohexane

butan-2-one;1,6-diisocyanatohexane (PubChem CID 159682468) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is butan-2-one;1,6-diisocyanatohexane.

Molecular Properties

Compound Namebutan-2-one;1,6-diisocyanatohexane
PubChem CID159682468
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namebutan-2-one;1,6-diisocyanatohexane
SMILESCCC(C)=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C4H8O/c11-7-9-5-3-1-2-4-6-10-8-12;1-3-4(2)5/h1-6H2;3H2,1-2H3
InChIKeyMVJJYGYKMCTOTE-UHFFFAOYSA-N
XLogP2.20
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butan-2-one;1,6-diisocyanatohexane?
The IUPAC name of butan-2-one;1,6-diisocyanatohexane (CID 159682468) is butan-2-one;1,6-diisocyanatohexane.
What is the SMILES notation for butan-2-one;1,6-diisocyanatohexane?
The canonical SMILES for butan-2-one;1,6-diisocyanatohexane is CCC(C)=O.O=C=NCCCCCCN=C=O.
What is the InChIKey of butan-2-one;1,6-diisocyanatohexane?
The InChIKey is MVJJYGYKMCTOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C4H8O/c11-7-9-5-3-1-2-4-6-10-8-12;1-3-4(2)5/h1-6H2;3H2,1-2H3.
What are the key properties of butan-2-one;1,6-diisocyanatohexane?
butan-2-one;1,6-diisocyanatohexane has a molecular weight of 240.30 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1,6-diisocyanatohexane is sourced from PubChem (CID 159682468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).