5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one

C8H9N3O2 — CID 116932358

IUPAC5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
SMILESNNCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C8H9N3O2/c9-10-4-5-1-2-7-6(3-5)11-8(12)13-7/h1-3,10H,4,9H2,(H,11,12)
InChIKeyXKNJOMKLADZHSO-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.08
Rot. Bonds2

About 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one

5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116932358) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
PubChem CID116932358
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
SMILESNNCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C8H9N3O2/c9-10-4-5-1-2-7-6(3-5)11-8(12)13-7/h1-3,10H,4,9H2,(H,11,12)
InChIKeyXKNJOMKLADZHSO-UHFFFAOYSA-N
XLogP0.08
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115227979
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115133414
1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182711
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2-phenylacetamide
CID 110786737
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568

Frequently Asked Questions

What is the IUPAC name of 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one (CID 116932358) is 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one is NNCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is XKNJOMKLADZHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-10-4-5-1-2-7-6(3-5)11-8(12)13-7/h1-3,10H,4,9H2,(H,11,12).
What are the key properties of 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one?
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 179.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116932358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).