(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone

C12H15NO4 — CID 107722952

IUPAC(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCOCC1
InChIInChI=1S/C12H15NO4/c14-9-2-3-11(15)10(8-9)12(16)13-4-1-6-17-7-5-13/h2-3,8,14-15H,1,4-7H2
InChIKeyMZWXFHYDNJFWPR-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.96
Rot. Bonds1

About (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone

(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 107722952) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID107722952
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCCOCC1
InChIInChI=1S/C12H15NO4/c14-9-2-3-11(15)10(8-9)12(16)13-4-1-6-17-7-5-13/h2-3,8,14-15H,1,4-7H2
InChIKeyMZWXFHYDNJFWPR-UHFFFAOYSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 80707017
(5-fluoro-2-hydroxyphenyl)-(1,3-oxazinan-3-yl)methanone
CID 126772952
1-[4-(2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470896
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
2-[4-(2,5-dihydroxybenzoyl)morpholin-2-yl]acetic acid
CID 107721729
2-hydroxy-5-(morpholine-4-carbonyl)benzoic acid
CID 123499675
(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107721752
(2,5-dihydroxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 107721207
(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55152751
(2,5-dihydroxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103892642
[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 51275657

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone (CID 107722952) is (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone is O=C(c1cc(O)ccc1O)N1CCCOCC1.
What is the InChIKey of (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is MZWXFHYDNJFWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-9-2-3-11(15)10(8-9)12(16)13-4-1-6-17-7-5-13/h2-3,8,14-15H,1,4-7H2.
What are the key properties of (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone?
(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 237.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 107722952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).