2,1,3-benzoxadiazole-5-carbohydrazide

C7H6N4O2 — CID 2735455

IUPAC2,1,3-benzoxadiazole-5-carbohydrazide
SMILESNNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C7H6N4O2/c8-9-7(12)4-1-2-5-6(3-4)11-13-10-5/h1-3H,8H2,(H,9,12)
InChIKeyIHHRVMUOPJSRTE-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.17
Rot. Bonds1

About 2,1,3-benzoxadiazole-5-carbohydrazide

2,1,3-benzoxadiazole-5-carbohydrazide (PubChem CID 2735455) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 2,1,3-benzoxadiazole-5-carbohydrazide.

Molecular Properties

Compound Name2,1,3-benzoxadiazole-5-carbohydrazide
PubChem CID2735455
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name2,1,3-benzoxadiazole-5-carbohydrazide
SMILESNNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C7H6N4O2/c8-9-7(12)4-1-2-5-6(3-4)11-13-10-5/h1-3H,8H2,(H,9,12)
InChIKeyIHHRVMUOPJSRTE-UHFFFAOYSA-N
XLogP-0.17
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,1,3-benzoxadiazole-5-carboxamide
CID 22335030
3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59257577
4-(2-aminoethyl)-N-(2,1,3-benzoxadiazol-5-yl)benzamide
CID 172894686
N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide
CID 2821550
ethyl N-[2-(2,1,3-benzoxadiazole-5-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121464988
(1S,12S)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-6-carbohydrazide
CID 99984982
1,3-bis(2,1,3-benzoxadiazol-5-yl)urea
CID 69090481
N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 21041859
N-(2-methylpropyl)-N-propan-2-yl-2,1,3-benzoxadiazole-5-carboxamide
CID 23588517
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide
CID 166387692
N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 87923225
4-[[4-(hydrazinecarbonyl)phenyl]diazenyl]benzohydrazide
CID 88534888

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazole-5-carbohydrazide?
The IUPAC name of 2,1,3-benzoxadiazole-5-carbohydrazide (CID 2735455) is 2,1,3-benzoxadiazole-5-carbohydrazide.
What is the SMILES notation for 2,1,3-benzoxadiazole-5-carbohydrazide?
The canonical SMILES for 2,1,3-benzoxadiazole-5-carbohydrazide is NNC(=O)c1ccc2nonc2c1.
What is the InChIKey of 2,1,3-benzoxadiazole-5-carbohydrazide?
The InChIKey is IHHRVMUOPJSRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-9-7(12)4-1-2-5-6(3-4)11-13-10-5/h1-3H,8H2,(H,9,12).
What are the key properties of 2,1,3-benzoxadiazole-5-carbohydrazide?
2,1,3-benzoxadiazole-5-carbohydrazide has a molecular weight of 178.15 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazole-5-carbohydrazide is sourced from PubChem (CID 2735455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).