3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide

C11H13Br2NO2S — CID 106300923

IUPAC3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1sccc1Br
InChIInChI=1S/C11H13Br2NO2S/c12-7-11(2-4-16-5-3-11)14-10(15)9-8(13)1-6-17-9/h1,6H,2-5,7H2,(H,14,15)
InChIKeyLDHWHQLIEFFEQA-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.18
Rot. Bonds3

About 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide

3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide (PubChem CID 106300923) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
PubChem CID106300923
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1sccc1Br
InChIInChI=1S/C11H13Br2NO2S/c12-7-11(2-4-16-5-3-11)14-10(15)9-8(13)1-6-17-9/h1,6H,2-5,7H2,(H,14,15)
InChIKeyLDHWHQLIEFFEQA-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[1-(bromomethyl)cyclopentyl]thiophene-2-carboxamide
CID 114311405
N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
CID 106304812
3-bromo-N-[1-(hydroxymethyl)cyclobutyl]thiophene-2-carboxamide
CID 115878426
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
3-bromo-N-[1-(chloromethyl)cyclohexyl]thiophene-2-carboxamide
CID 114303411
N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 106304691
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
N-[4-(hydroxymethyl)oxan-4-yl]-3-methylthiophene-2-carboxamide
CID 113358062
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
CID 114171044

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide (CID 106300923) is 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide is O=C(NC1(CBr)CCOCC1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide?
The InChIKey is LDHWHQLIEFFEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c12-7-11(2-4-16-5-3-11)14-10(15)9-8(13)1-6-17-9/h1,6H,2-5,7H2,(H,14,15).
What are the key properties of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide?
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide has a molecular weight of 383.11 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 106300923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).