5-nitro-1,2-benzoxazol-7-ol

C7H4N2O4 — CID 119091704

IUPAC5-nitro-1,2-benzoxazol-7-ol
SMILESO=[N+]([O-])c1cc(O)c2oncc2c1
InChIInChI=1S/C7H4N2O4/c10-6-2-5(9(11)12)1-4-3-8-13-7(4)6/h1-3,10H
InChIKeyDHVGZTABXRYBQG-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.44
Rot. Bonds1

About 5-nitro-1,2-benzoxazol-7-ol

5-nitro-1,2-benzoxazol-7-ol (PubChem CID 119091704) has the molecular formula C7H4N2O4 and a molecular weight of 180.12 g/mol. Its IUPAC name is 5-nitro-1,2-benzoxazol-7-ol.

Molecular Properties

Compound Name5-nitro-1,2-benzoxazol-7-ol
PubChem CID119091704
Molecular FormulaC7H4N2O4
Molecular Weight180.12 g/mol
Exact Mass180.02
IUPAC Name5-nitro-1,2-benzoxazol-7-ol
SMILESO=[N+]([O-])c1cc(O)c2oncc2c1
InChIInChI=1S/C7H4N2O4/c10-6-2-5(9(11)12)1-4-3-8-13-7(4)6/h1-3,10H
InChIKeyDHVGZTABXRYBQG-UHFFFAOYSA-N
XLogP1.44
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10818480
3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
CID 59594855
3-hydroxy-5-nitropyridine-2-carbonitrile
CID 130776817
7-bromo-5-nitro-1-benzofuran
CID 22144877
2-chloro-3-methyl-5-nitrophenol
CID 119016327
N-(3-hydroxy-5-nitro-2-pyridinyl)-3,5-dinitrobenzamide
CID 110496009
manganese;bis(2,4,6-trinitrophenol)
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thorium;2,4,6-trinitrophenol
CID 88723018

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,2-benzoxazol-7-ol?
The IUPAC name of 5-nitro-1,2-benzoxazol-7-ol (CID 119091704) is 5-nitro-1,2-benzoxazol-7-ol.
What is the SMILES notation for 5-nitro-1,2-benzoxazol-7-ol?
The canonical SMILES for 5-nitro-1,2-benzoxazol-7-ol is O=[N+]([O-])c1cc(O)c2oncc2c1.
What is the InChIKey of 5-nitro-1,2-benzoxazol-7-ol?
The InChIKey is DHVGZTABXRYBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O4/c10-6-2-5(9(11)12)1-4-3-8-13-7(4)6/h1-3,10H.
What are the key properties of 5-nitro-1,2-benzoxazol-7-ol?
5-nitro-1,2-benzoxazol-7-ol has a molecular weight of 180.12 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,2-benzoxazol-7-ol is sourced from PubChem (CID 119091704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).