1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one

C13H17NO3 — CID 134821259

IUPAC1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1cccc(O)c1O
InChIInChI=1S/C13H17NO3/c15-11-6-4-5-10(13(11)17)9-14-8-3-1-2-7-12(14)16/h4-6,15,17H,1-3,7-9H2
InChIKeyHIVTTYYKQIFENB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.00
Rot. Bonds2

About 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one

1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one (PubChem CID 134821259) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one
PubChem CID134821259
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1cccc(O)c1O
InChIInChI=1S/C13H17NO3/c15-11-6-4-5-10(13(11)17)9-14-8-3-1-2-7-12(14)16/h4-6,15,17H,1-3,7-9H2
InChIKeyHIVTTYYKQIFENB-UHFFFAOYSA-N
XLogP2.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
CID 71504914
1-[(2-bromo-3-pyridinyl)methyl]piperidin-2-one
CID 58268580
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
1-[(4-phenylphenyl)methyl]azepan-2-one
CID 141141675
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919
1-[(2-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-one
CID 107353187
1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
CID 64769011
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
1-[[2-(propylamino)-3-pyridinyl]methyl]azepan-2-one
CID 55075717

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one?
The IUPAC name of 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one (CID 134821259) is 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one?
The canonical SMILES for 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one is O=C1CCCCCN1Cc1cccc(O)c1O.
What is the InChIKey of 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one?
The InChIKey is HIVTTYYKQIFENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-11-6-4-5-10(13(11)17)9-14-8-3-1-2-7-12(14)16/h4-6,15,17H,1-3,7-9H2.
What are the key properties of 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one?
1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one is sourced from PubChem (CID 134821259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).