5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide

C12H16Br2N2O3 — CID 79404299

IUPAC5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide
SMILESCOc1cc(Br)c(OCCCCC(N)=NO)cc1Br
InChIInChI=1S/C12H16Br2N2O3/c1-18-10-6-9(14)11(7-8(10)13)19-5-3-2-4-12(15)16-17/h6-7,17H,2-5H2,1H3,(H2,15,16)
InChIKeyMTLWCHJAQAGSLS-UHFFFAOYSA-N
MW396.08 g/mol
LogP3.52
Rot. Bonds7

About 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide

5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide (PubChem CID 79404299) has the molecular formula C12H16Br2N2O3 and a molecular weight of 396.08 g/mol. Its IUPAC name is 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide
PubChem CID79404299
Molecular FormulaC12H16Br2N2O3
Molecular Weight396.08 g/mol
Exact Mass393.95
IUPAC Name5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide
SMILESCOc1cc(Br)c(OCCCCC(N)=NO)cc1Br
InChIInChI=1S/C12H16Br2N2O3/c1-18-10-6-9(14)11(7-8(10)13)19-5-3-2-4-12(15)16-17/h6-7,17H,2-5H2,1H3,(H2,15,16)
InChIKeyMTLWCHJAQAGSLS-UHFFFAOYSA-N
XLogP3.52
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-methoxyphenoxy)-N'-hydroxypropanimidamide
CID 104707785
5-(4-bromo-2-fluorophenoxy)-N'-hydroxypentanimidamide
CID 54965707
4-(2,5-dibromo-4-methoxyphenoxy)butane-1-sulfonamide
CID 79403949
N'-hydroxy-3-(2-methoxyphenoxy)propanimidamide
CID 24696313
N'-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanimidamide
CID 107743240
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
3-(2-bromo-4-fluorophenoxy)-N'-hydroxypropanimidamide
CID 24694064
5-(2,5-dichlorophenoxy)-N'-hydroxypentanimidamide
CID 109374706
N'-hydroxy-4-(2-methoxy-4-nitrophenoxy)butanimidamide
CID 55036254
5-(2,5-dibromo-4-methoxyphenoxy)-N-propylpentan-1-amine
CID 79403637
N'-hydroxy-5-(2-methyl-5-nitrophenoxy)pentanimidamide
CID 109374777
5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N'-hydroxypentanimidamide
CID 76905959

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide?
The IUPAC name of 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide (CID 79404299) is 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide.
What is the SMILES notation for 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide?
The canonical SMILES for 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide is COc1cc(Br)c(OCCCCC(N)=NO)cc1Br.
What is the InChIKey of 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide?
The InChIKey is MTLWCHJAQAGSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O3/c1-18-10-6-9(14)11(7-8(10)13)19-5-3-2-4-12(15)16-17/h6-7,17H,2-5H2,1H3,(H2,15,16).
What are the key properties of 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide?
5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide has a molecular weight of 396.08 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dibromo-4-methoxyphenoxy)-N'-hydroxypentanimidamide is sourced from PubChem (CID 79404299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).