azepan-2-one;1,6-diisocyanatohexane

C14H23N3O3 — CID 135382938

IUPACazepan-2-one;1,6-diisocyanatohexane
SMILESO=C1CCCCCN1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C6H11NO/c11-7-9-5-3-1-2-4-6-10-8-12;8-6-4-2-1-3-5-7-6/h1-6H2;1-5H2,(H,7,8)
InChIKeyHYYGKVAPCHQCLM-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.89
Rot. Bonds7

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

azepan-2-one;1,6-diisocyanatohexane (PubChem CID 135382938) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is azepan-2-one;1,6-diisocyanatohexane.

Molecular Properties

Compound Nameazepan-2-one;1,6-diisocyanatohexane
PubChem CID135382938
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameazepan-2-one;1,6-diisocyanatohexane
SMILESO=C1CCCCCN1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C6H11NO/c11-7-9-5-3-1-2-4-6-10-8-12;8-6-4-2-1-3-5-7-6/h1-6H2;1-5H2,(H,7,8)
InChIKeyHYYGKVAPCHQCLM-UHFFFAOYSA-N
XLogP1.89
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 azepan-2-one;1,6-diisocyanatohexane?
The IUPAC name of azepan-2-one;1,6-diisocyanatohexane (CID 135382938) is azepan-2-one;1,6-diisocyanatohexane.
What is the SMILES notation for azepan-2-one;1,6-diisocyanatohexane?
The canonical SMILES for azepan-2-one;1,6-diisocyanatohexane is O=C1CCCCCN1.O=C=NCCCCCCN=C=O.
What is the InChIKey of azepan-2-one;1,6-diisocyanatohexane?
The InChIKey is HYYGKVAPCHQCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C6H11NO/c11-7-9-5-3-1-2-4-6-10-8-12;8-6-4-2-1-3-5-7-6/h1-6H2;1-5H2,(H,7,8).
What are the key properties of azepan-2-one;1,6-diisocyanatohexane?
azepan-2-one;1,6-diisocyanatohexane has a molecular weight of 281.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;1,6-diisocyanatohexane is sourced from PubChem (CID 135382938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).