N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide

C13H17BrN4O3 — CID 44507860

IUPACN-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N/N=C/c1ccncc1Br)NO
InChIInChI=1S/C13H17BrN4O3/c14-11-9-15-7-6-10(11)8-16-17-12(19)4-2-1-3-5-13(20)18-21/h6-9,21H,1-5H2,(H,17,19)(H,18,20)/b16-8+
InChIKeyRJRYBHNPYZRWRE-LZYBPNLTSA-N
MW357.21 g/mol
LogP1.75
Rot. Bonds8

About N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide

N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide (PubChem CID 44507860) has the molecular formula C13H17BrN4O3 and a molecular weight of 357.21 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide
PubChem CID44507860
Molecular FormulaC13H17BrN4O3
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC NameN-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N/N=C/c1ccncc1Br)NO
InChIInChI=1S/C13H17BrN4O3/c14-11-9-15-7-6-10(11)8-16-17-12(19)4-2-1-3-5-13(20)18-21/h6-9,21H,1-5H2,(H,17,19)(H,18,20)/b16-8+
InChIKeyRJRYBHNPYZRWRE-LZYBPNLTSA-N
XLogP1.75
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 51.75
H-Bond Donors ≤ 53
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)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide?
The IUPAC name of N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide (CID 44507860) is N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)N/N=C/c1ccncc1Br)NO.
What is the InChIKey of N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide?
The InChIKey is RJRYBHNPYZRWRE-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H17BrN4O3/c14-11-9-15-7-6-10(11)8-16-17-12(19)4-2-1-3-5-13(20)18-21/h6-9,21H,1-5H2,(H,17,19)(H,18,20)/b16-8+.
What are the key properties of N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide?
N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide has a molecular weight of 357.21 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-pyridinyl)methylideneamino]-N'-hydroxyheptanediamide is sourced from PubChem (CID 44507860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).