N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide

C11H19Br2NO2 — CID 107868115

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)C1COC(C)C1
InChIInChI=1S/C11H19Br2NO2/c1-3-11(6-12,7-13)14-10(15)9-4-8(2)16-5-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyBUPDHDCAQAKOCO-UHFFFAOYSA-N
MW357.09 g/mol
LogP2.47
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide (PubChem CID 107868115) has the molecular formula C11H19Br2NO2 and a molecular weight of 357.09 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide
PubChem CID107868115
Molecular FormulaC11H19Br2NO2
Molecular Weight357.09 g/mol
Exact Mass354.98
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)C1COC(C)C1
InChIInChI=1S/C11H19Br2NO2/c1-3-11(6-12,7-13)14-10(15)9-4-8(2)16-5-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyBUPDHDCAQAKOCO-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide (CID 107868115) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide is CCC(CBr)(CBr)NC(=O)C1COC(C)C1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide?
The InChIKey is BUPDHDCAQAKOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br2NO2/c1-3-11(6-12,7-13)14-10(15)9-4-8(2)16-5-9/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide has a molecular weight of 357.09 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 107868115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).