Acetylisoniazid

C8H9N3O2 — CID 71602

IUPACN'-acetylpyridine-4-carbohydrazide
SMILESCC(=O)NNC(=O)C1=CC=NC=C1
InChIInChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)
InChIKeyCVBGNAKQQUWBQV-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.40
Rot. Bonds1

About Acetylisoniazid

Acetylisoniazid (PubChem CID 71602) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is N'-acetylpyridine-4-carbohydrazide.

Molecular Properties

Compound NameAcetylisoniazid
PubChem CID71602
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC NameN'-acetylpyridine-4-carbohydrazide
SMILESCC(=O)NNC(=O)C1=CC=NC=C1
InChIInChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)
InChIKeyCVBGNAKQQUWBQV-UHFFFAOYSA-N
XLogP-0.40
TPSA71.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity200

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isoniazid
CID 3767
Nialamide
CID 4472
Iproniazid
CID 3748
Isonicotinamide
CID 15074
Iproniazid Phosphate
CID 9367
4-Acetylpyridine
CID 14282
N'-Cyclohexylideneisonicotinohydrazide
CID 27256
Metazide
CID 15568
4-Pyridinecarboxylic acid, 2-(4-methylcyclohexylidene)hydrazide
CID 203870
Nicotinic acid, hydrazide
CID 11112
2-Pyridinecarboxylic acid, 2-acetylhydrazide
CID 28545
Crotoniazide
CID 5369886

Frequently Asked Questions

What is the IUPAC name of Acetylisoniazid?
The IUPAC name of Acetylisoniazid (CID 71602) is N'-acetylpyridine-4-carbohydrazide.
What is the SMILES notation for Acetylisoniazid?
The canonical SMILES for Acetylisoniazid is CC(=O)NNC(=O)C1=CC=NC=C1.
What is the InChIKey of Acetylisoniazid?
The InChIKey is CVBGNAKQQUWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13).
What are the key properties of Acetylisoniazid?
Acetylisoniazid has a molecular weight of 179.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Acetylisoniazid is sourced from PubChem (CID 71602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).