N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide

C13H16BrN3O4 — CID 42618307

IUPACN-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1cc(O)ccc1Br)NO
InChIInChI=1S/C13H16BrN3O4/c14-11-6-5-10(18)7-9(11)8-15-16-12(19)3-1-2-4-13(20)17-21/h5-8,18,21H,1-4H2,(H,16,19)(H,17,20)/b15-8+
InChIKeySHHRKXZGXFHEAO-OVCLIPMQSA-N
MW358.19 g/mol
LogP1.67
Rot. Bonds7

About N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide

N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide (PubChem CID 42618307) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
PubChem CID42618307
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC NameN-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1cc(O)ccc1Br)NO
InChIInChI=1S/C13H16BrN3O4/c14-11-6-5-10(18)7-9(11)8-15-16-12(19)3-1-2-4-13(20)17-21/h5-8,18,21H,1-4H2,(H,16,19)(H,17,20)/b15-8+
InChIKeySHHRKXZGXFHEAO-OVCLIPMQSA-N
XLogP1.67
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide?
The IUPAC name of N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide (CID 42618307) is N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide.
What is the SMILES notation for N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide?
The canonical SMILES for N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)N/N=C/c1cc(O)ccc1Br)NO.
What is the InChIKey of N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide?
The InChIKey is SHHRKXZGXFHEAO-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c14-11-6-5-10(18)7-9(11)8-15-16-12(19)3-1-2-4-13(20)17-21/h5-8,18,21H,1-4H2,(H,16,19)(H,17,20)/b15-8+.
What are the key properties of N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide?
N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide has a molecular weight of 358.19 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-5-hydroxyphenyl)methylideneamino]-N'-hydroxyhexanediamide is sourced from PubChem (CID 42618307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).