[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol

C13H9N3O5 — CID 79870729

IUPAC[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(Oc2cccc(CO)c2)c2nonc12
InChIInChI=1S/C13H9N3O5/c17-7-8-2-1-3-9(6-8)20-11-5-4-10(16(18)19)12-13(11)15-21-14-12/h1-6,17H,7H2
InChIKeyLZBBOAJVERQINK-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.42
Rot. Bonds4

About [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol

[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol (PubChem CID 79870729) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol.

Molecular Properties

Compound Name[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol
PubChem CID79870729
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(Oc2cccc(CO)c2)c2nonc12
InChIInChI=1S/C13H9N3O5/c17-7-8-2-1-3-9(6-8)20-11-5-4-10(16(18)19)12-13(11)15-21-14-12/h1-6,17H,7H2
InChIKeyLZBBOAJVERQINK-UHFFFAOYSA-N
XLogP2.42
TPSA111.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869246
[3-(2-methyl-6-nitrophenoxy)phenyl]methanol
CID 115553970
[4-[3-(dimethylamino)phenoxy]-3-nitrophenyl]methanol
CID 61230213
7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one
CID 177445127
[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol
CID 114044249
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
[3-[(4-nitro-2-pyridinyl)oxy]phenyl]methanol
CID 79869655
[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761
N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine
CID 63942722
5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol
CID 177371577
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
CID 112594517

Frequently Asked Questions

What is the IUPAC name of [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol?
The IUPAC name of [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol (CID 79870729) is [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol.
What is the SMILES notation for [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol?
The canonical SMILES for [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol is O=[N+]([O-])c1ccc(Oc2cccc(CO)c2)c2nonc12.
What is the InChIKey of [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol?
The InChIKey is LZBBOAJVERQINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-7-8-2-1-3-9(6-8)20-11-5-4-10(16(18)19)12-13(11)15-21-14-12/h1-6,17H,7H2.
What are the key properties of [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol?
[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol has a molecular weight of 287.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol is sourced from PubChem (CID 79870729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).