[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine

C13H10N4O3S — CID 80924012

IUPAC[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine
SMILESNNc1cccc(Sc2nc3ccccc3o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O3S/c14-16-9-5-3-7-11(12(9)17(18)19)21-13-15-8-4-1-2-6-10(8)20-13/h1-7,16H,14H2
InChIKeyLPEUFLCWYRZCMA-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.17
Rot. Bonds4

About [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine

[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine (PubChem CID 80924012) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine
PubChem CID80924012
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine
SMILESNNc1cccc(Sc2nc3ccccc3o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O3S/c14-16-9-5-3-7-11(12(9)17(18)19)21-13-15-8-4-1-2-6-10(8)20-13/h1-7,16H,14H2
InChIKeyLPEUFLCWYRZCMA-UHFFFAOYSA-N
XLogP3.17
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine?
The IUPAC name of [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine (CID 80924012) is [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine.
What is the SMILES notation for [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine?
The canonical SMILES for [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine is NNc1cccc(Sc2nc3ccccc3o2)c1[N+](=O)[O-].
What is the InChIKey of [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine?
The InChIKey is LPEUFLCWYRZCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c14-16-9-5-3-7-11(12(9)17(18)19)21-13-15-8-4-1-2-6-10(8)20-13/h1-7,16H,14H2.
What are the key properties of [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine?
[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine has a molecular weight of 302.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine is sourced from PubChem (CID 80924012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).