2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol

C18H13N5O5 — CID 3701160

IUPAC2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
SMILESO=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Nc2ccccc2O)c2nonc12
InChIInChI=1S/C18H13N5O5/c24-11-5-3-4-10(8-11)19-14-9-13(20-12-6-1-2-7-15(12)25)16-17(22-28-21-16)18(14)23(26)27/h1-9,19-20,24-25H
InChIKeyPOOMYZPKIDRDMO-UHFFFAOYSA-N
MW379.33 g/mol
LogP4.03
Rot. Bonds5

About 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol

2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol (PubChem CID 3701160) has the molecular formula C18H13N5O5 and a molecular weight of 379.33 g/mol. Its IUPAC name is 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol.

Molecular Properties

Compound Name2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
PubChem CID3701160
Molecular FormulaC18H13N5O5
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Name2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
SMILESO=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Nc2ccccc2O)c2nonc12
InChIInChI=1S/C18H13N5O5/c24-11-5-3-4-10(8-11)19-14-9-13(20-12-6-1-2-7-15(12)25)16-17(22-28-21-16)18(14)23(26)27/h1-9,19-20,24-25H
InChIKeyPOOMYZPKIDRDMO-UHFFFAOYSA-N
XLogP4.03
TPSA146.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol?
The IUPAC name of 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol (CID 3701160) is 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol.
What is the SMILES notation for 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol?
The canonical SMILES for 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol is O=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Nc2ccccc2O)c2nonc12.
What is the InChIKey of 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol?
The InChIKey is POOMYZPKIDRDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O5/c24-11-5-3-4-10(8-11)19-14-9-13(20-12-6-1-2-7-15(12)25)16-17(22-28-21-16)18(14)23(26)27/h1-9,19-20,24-25H.
What are the key properties of 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol?
2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol has a molecular weight of 379.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol is sourced from PubChem (CID 3701160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).