1-bromo-12-isocyanatododecane

C13H24BrNO — CID 88839405

IUPAC1-bromo-12-isocyanatododecane
SMILESO=C=NCCCCCCCCCCCCBr
InChIInChI=1S/C13H24BrNO/c14-11-9-7-5-3-1-2-4-6-8-10-12-15-13-16/h1-12H2
InChIKeyUBKIGQBICHGXSP-UHFFFAOYSA-N
MW290.25 g/mol
LogP4.62
Rot. Bonds12

About 1-bromo-12-isocyanatododecane

1-bromo-12-isocyanatododecane (PubChem CID 88839405) has the molecular formula C13H24BrNO and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-bromo-12-isocyanatododecane.

Molecular Properties

Compound Name1-bromo-12-isocyanatododecane
PubChem CID88839405
Molecular FormulaC13H24BrNO
Molecular Weight290.25 g/mol
Exact Mass289.10
IUPAC Name1-bromo-12-isocyanatododecane
SMILESO=C=NCCCCCCCCCCCCBr
InChIInChI=1S/C13H24BrNO/c14-11-9-7-5-3-1-2-4-6-8-10-12-15-13-16/h1-12H2
InChIKeyUBKIGQBICHGXSP-UHFFFAOYSA-N
XLogP4.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,11-diisocyanatoundecan-6-one
CID 102249714
1-fluoro-6-isocyanatohexane
CID 83854345
1-chloro-7-isocyanatoheptane
CID 19019022
1-fluoro-14-isocyanatotetradecane
CID 171060665
14-isocyanatotetradecan-1-ol
CID 87683620
1-isocyanatodotriacontane
CID 87857577
9-isocyanatononan-1-ol
CID 87686288
1-fluoro-12-isocyanatododecane
CID 171060670
1-fluoro-18-isocyanatooctadecane
CID 171060668
1-chloro-9-isocyanatononane
CID 154333872

Frequently Asked Questions

What is the IUPAC name of 1-bromo-12-isocyanatododecane?
The IUPAC name of 1-bromo-12-isocyanatododecane (CID 88839405) is 1-bromo-12-isocyanatododecane.
What is the SMILES notation for 1-bromo-12-isocyanatododecane?
The canonical SMILES for 1-bromo-12-isocyanatododecane is O=C=NCCCCCCCCCCCCBr.
What is the InChIKey of 1-bromo-12-isocyanatododecane?
The InChIKey is UBKIGQBICHGXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO/c14-11-9-7-5-3-1-2-4-6-8-10-12-15-13-16/h1-12H2.
What are the key properties of 1-bromo-12-isocyanatododecane?
1-bromo-12-isocyanatododecane has a molecular weight of 290.25 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-12-isocyanatododecane is sourced from PubChem (CID 88839405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).