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

C18H12N6O7 — CID 3750472

IUPAC2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol
SMILESO=[N+]([O-])c1ccc(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H12N6O7/c25-11-3-1-2-9(6-11)19-13-8-14(18(24(29)30)17-16(13)21-31-22-17)20-12-5-4-10(23(27)28)7-15(12)26/h1-8,19-20,25-26H
InChIKeyHFBWRVRWOWDQHQ-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.94
Rot. Bonds6

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

2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol (PubChem CID 3750472) has the molecular formula C18H12N6O7 and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol.

Molecular Properties

Compound Name2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol
PubChem CID3750472
Molecular FormulaC18H12N6O7
Molecular Weight424.33 g/mol
Exact Mass424.08
IUPAC Name2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol
SMILESO=[N+]([O-])c1ccc(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H12N6O7/c25-11-3-1-2-9(6-11)19-13-8-14(18(24(29)30)17-16(13)21-31-22-17)20-12-5-4-10(23(27)28)7-15(12)26/h1-8,19-20,25-26H
InChIKeyHFBWRVRWOWDQHQ-UHFFFAOYSA-N
XLogP3.94
TPSA189.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol?
The IUPAC name of 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol (CID 3750472) is 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol.
What is the SMILES notation for 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol?
The canonical SMILES for 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol is O=[N+]([O-])c1ccc(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c(O)c1.
What is the InChIKey of 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol?
The InChIKey is HFBWRVRWOWDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O7/c25-11-3-1-2-9(6-11)19-13-8-14(18(24(29)30)17-16(13)21-31-22-17)20-12-5-4-10(23(27)28)7-15(12)26/h1-8,19-20,25-26H.
What are the key properties of 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol?
2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol has a molecular weight of 424.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol is sourced from PubChem (CID 3750472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).