4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide

C13H15Br2NO3 — CID 114171064

IUPAC4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H15Br2NO3/c14-8-13(3-5-19-6-4-13)16-12(18)9-1-2-10(15)11(17)7-9/h1-2,7,17H,3-6,8H2,(H,16,18)
InChIKeyVOUDRQIMFKFSBC-UHFFFAOYSA-N
MW393.08 g/mol
LogP2.83
Rot. Bonds3

About 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide

4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide (PubChem CID 114171064) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
PubChem CID114171064
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Name4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H15Br2NO3/c14-8-13(3-5-19-6-4-13)16-12(18)9-1-2-10(15)11(17)7-9/h1-2,7,17H,3-6,8H2,(H,16,18)
InChIKeyVOUDRQIMFKFSBC-UHFFFAOYSA-N
XLogP2.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
4-bromo-3-hydroxy-N-[(4-methyloxan-4-yl)methyl]benzamide
CID 103873712
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
4-bromo-N-(1-ethylcyclobutyl)-3-hydroxybenzamide
CID 113358588
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
CID 106300875
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
The IUPAC name of 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide (CID 114171064) is 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide.
What is the SMILES notation for 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
The canonical SMILES for 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide is O=C(NC1(CBr)CCOCC1)c1ccc(Br)c(O)c1.
What is the InChIKey of 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
The InChIKey is VOUDRQIMFKFSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c14-8-13(3-5-19-6-4-13)16-12(18)9-1-2-10(15)11(17)7-9/h1-2,7,17H,3-6,8H2,(H,16,18).
What are the key properties of 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide has a molecular weight of 393.08 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide is sourced from PubChem (CID 114171064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).