N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide

C11H20BrNO3 — CID 106168971

IUPACN-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1COCCO1
InChIInChI=1S/C11H20BrNO3/c1-3-11(2,4-5-12)13-10(14)9-8-15-6-7-16-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyHOKRJSNTLSJNSC-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.47
Rot. Bonds5

About N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide

N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide (PubChem CID 106168971) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide
PubChem CID106168971
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1COCCO1
InChIInChI=1S/C11H20BrNO3/c1-3-11(2,4-5-12)13-10(14)9-8-15-6-7-16-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyHOKRJSNTLSJNSC-UHFFFAOYSA-N
XLogP1.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide (CID 106168971) is N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide is CCC(C)(CCBr)NC(=O)C1COCCO1.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is HOKRJSNTLSJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-3-11(2,4-5-12)13-10(14)9-8-15-6-7-16-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide?
N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 294.19 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 106168971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).