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

C13H16BrNO3 — CID 106304718

IUPACN-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1cccc(O)c1
InChIInChI=1S/C13H16BrNO3/c14-9-13(4-6-18-7-5-13)15-12(17)10-2-1-3-11(16)8-10/h1-3,8,16H,4-7,9H2,(H,15,17)
InChIKeyCMYLGVZIUOGFTQ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.07
Rot. Bonds3

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

N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide (PubChem CID 106304718) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
PubChem CID106304718
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1cccc(O)c1
InChIInChI=1S/C13H16BrNO3/c14-9-13(4-6-18-7-5-13)15-12(17)10-2-1-3-11(16)8-10/h1-3,8,16H,4-7,9H2,(H,15,17)
InChIKeyCMYLGVZIUOGFTQ-UHFFFAOYSA-N
XLogP2.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.07
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-(aminomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106297118
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[1-(aminomethyl)cyclopentyl]-3-hydroxybenzamide
CID 63754152
N-[1-(chloromethyl)cyclopentyl]-3-hydroxybenzamide
CID 114300478
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide (CID 106304718) is N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide is O=C(NC1(CBr)CCOCC1)c1cccc(O)c1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
The InChIKey is CMYLGVZIUOGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-9-13(4-6-18-7-5-13)15-12(17)10-2-1-3-11(16)8-10/h1-3,8,16H,4-7,9H2,(H,15,17).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide?
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide has a molecular weight of 314.18 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide is sourced from PubChem (CID 106304718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).