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

C13H8N4O5 — CID 3128213

IUPAC3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C13H8N4O5/c18-13(19)7-2-1-3-8(6-7)14-9-4-5-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)
InChIKeyBQPJEGXWPAKZPN-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.57
Rot. Bonds4

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

3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid (PubChem CID 3128213) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
PubChem CID3128213
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1
InChIInChI=1S/C13H8N4O5/c18-13(19)7-2-1-3-8(6-7)14-9-4-5-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)
InChIKeyBQPJEGXWPAKZPN-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

2-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 2836593
2-[(4-Nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
CID 2836605
4-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 2836633
Methyl 4-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 2938027
4-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 2836594
4-(7-Nitro-benzo[1,2,5]oxadiazol-4-ylamino)-benzoic acid
CID 2836606
3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 3128192
3-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 2836632
Methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
2-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 3128211
4-(1H-1,2,3-benzotriazol-1-yl)-3-nitrobenzoic acid
CID 4962322
7-nitro-4-(4-nitroanilino)-1H-indole-2-carboxylic acid
CID 76311122

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid (CID 3128213) is 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1.
What is the InChIKey of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
The InChIKey is BQPJEGXWPAKZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c18-13(19)7-2-1-3-8(6-7)14-9-4-5-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19).
What are the key properties of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid?
3-[(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 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid is sourced from PubChem (CID 3128213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).