2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid

C13H8N4O5 — CID 2836605

IUPAC2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H8N4O5/c18-13(19)7-3-1-2-4-8(7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)
InChIKeyOQGYGSMIHWVJIQ-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.57
Rot. Bonds4

About 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid

2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid (PubChem CID 2836605) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
PubChem CID2836605
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H8N4O5/c18-13(19)7-3-1-2-4-8(7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)
InChIKeyOQGYGSMIHWVJIQ-UHFFFAOYSA-N
XLogP2.57
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide
CID 145124384
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128188
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214
benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
CID 159912004
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
CID 90896022
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The IUPAC name of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid (CID 2836605) is 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The canonical SMILES for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The InChIKey is OQGYGSMIHWVJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c18-13(19)7-3-1-2-4-8(7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19).
What are the key properties of 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid has a molecular weight of 300.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid is sourced from PubChem (CID 2836605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).