N-(6-bromohexyl)-1,4-dioxane-2-carboxamide

C11H20BrNO3 — CID 107847920

IUPACN-(6-bromohexyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCCCCCCBr)C1COCCO1
InChIInChI=1S/C11H20BrNO3/c12-5-3-1-2-4-6-13-11(14)10-9-15-7-8-16-10/h10H,1-9H2,(H,13,14)
InChIKeyXLKDJPNUSZEFQR-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.47
Rot. Bonds7

About N-(6-bromohexyl)-1,4-dioxane-2-carboxamide

N-(6-bromohexyl)-1,4-dioxane-2-carboxamide (PubChem CID 107847920) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is N-(6-bromohexyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-1,4-dioxane-2-carboxamide
PubChem CID107847920
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC NameN-(6-bromohexyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCCCCCCBr)C1COCCO1
InChIInChI=1S/C11H20BrNO3/c12-5-3-1-2-4-6-13-11(14)10-9-15-7-8-16-10/h10H,1-9H2,(H,13,14)
InChIKeyXLKDJPNUSZEFQR-UHFFFAOYSA-N
XLogP1.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
CID 107847283
N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide
CID 106307776
N-(5-bromo-4-methylpentyl)-1,4-dioxane-2-carboxamide
CID 106157418
N-(4-bromobutyl)oxane-2-carboxamide
CID 106845688
N-(4-azidobutyl)-1,4-dioxane-2-carboxamide
CID 106386429
N-(4-bromobutyl)oxolane-3-carboxamide
CID 106845774
N-[2-(propylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 62657483
N-(4-bromobutyl)oxane-4-carboxamide
CID 106845809
N-[2-(cycloheptylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 81424330
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
N-(2-amino-2-cyclopropylethyl)-1,4-dioxane-2-carboxamide
CID 63766496
N-(3-hydroxy-4-methoxybutyl)-1,4-dioxane-2-carboxamide
CID 103876916

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(6-bromohexyl)-1,4-dioxane-2-carboxamide (CID 107847920) is N-(6-bromohexyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(6-bromohexyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(6-bromohexyl)-1,4-dioxane-2-carboxamide is O=C(NCCCCCCBr)C1COCCO1.
What is the InChIKey of N-(6-bromohexyl)-1,4-dioxane-2-carboxamide?
The InChIKey is XLKDJPNUSZEFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c12-5-3-1-2-4-6-13-11(14)10-9-15-7-8-16-10/h10H,1-9H2,(H,13,14).
What are the key properties of N-(6-bromohexyl)-1,4-dioxane-2-carboxamide?
N-(6-bromohexyl)-1,4-dioxane-2-carboxamide has a molecular weight of 294.19 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 107847920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).