N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide

C13H16ClNO4 — CID 106300280

IUPACN-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccc(O)cc1O
InChIInChI=1S/C13H16ClNO4/c14-8-13(3-5-19-6-4-13)15-12(18)10-2-1-9(16)7-11(10)17/h1-2,7,16-17H,3-6,8H2,(H,15,18)
InChIKeyIGUNEBGBLJYRNB-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.62
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide

N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide (PubChem CID 106300280) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
PubChem CID106300280
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccc(O)cc1O
InChIInChI=1S/C13H16ClNO4/c14-8-13(3-5-19-6-4-13)15-12(18)10-2-1-9(16)7-11(10)17/h1-2,7,16-17H,3-6,8H2,(H,15,18)
InChIKeyIGUNEBGBLJYRNB-UHFFFAOYSA-N
XLogP1.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310
2,4-dihydroxy-N-[1-(hydroxymethyl)cyclobutyl]benzamide
CID 113368387
4-bromo-N-[1-(chloromethyl)cyclopentyl]-2-hydroxybenzamide
CID 113272413
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683
5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide
CID 106300421
N-[1-(chloromethyl)cyclohexyl]-2-hydroxy-4-methoxybenzamide
CID 114303332
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[1-(aminomethyl)cyclohexyl]-2,4-dihydroxybenzamide
CID 107726341
2-chloro-N-[1-(chloromethyl)cyclohexyl]-5-hydroxybenzamide
CID 106503132
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide (CID 106300280) is N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide is O=C(NC1(CCl)CCOCC1)c1ccc(O)cc1O.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide?
The InChIKey is IGUNEBGBLJYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c14-8-13(3-5-19-6-4-13)15-12(18)10-2-1-9(16)7-11(10)17/h1-2,7,16-17H,3-6,8H2,(H,15,18).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide?
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide has a molecular weight of 285.73 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide is sourced from PubChem (CID 106300280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).