3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid

C13H7ClN4O5 — CID 3128192

IUPAC3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN4O5/c14-8-5-9(12(18(21)22)11-10(8)16-23-17-11)15-7-3-1-2-6(4-7)13(19)20/h1-5,15H,(H,19,20)
InChIKeyWDNYVUHYGPZUQZ-UHFFFAOYSA-N
MW334.68 g/mol
LogP3.23
Rot. Bonds4

About 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid

3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid (PubChem CID 3128192) has the molecular formula C13H7ClN4O5 and a molecular weight of 334.68 g/mol. Its IUPAC name is 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
PubChem CID3128192
Molecular FormulaC13H7ClN4O5
Molecular Weight334.68 g/mol
Exact Mass334.01
IUPAC Name3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1
InChIInChI=1S/C13H7ClN4O5/c14-8-5-9(12(18(21)22)11-10(8)16-23-17-11)15-7-3-1-2-6(4-7)13(19)20/h1-5,15H,(H,19,20)
InChIKeyWDNYVUHYGPZUQZ-UHFFFAOYSA-N
XLogP3.23
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 53.23
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
3-(7-Nitro-benzo[1,2,5]oxadiazol-4-ylamino)-benzoic acid
CID 3128213
4-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 2836633
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
5-((7-Chloro-4-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)-2-hydroxybenzoic acid
CID 4893761
3-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 2836632
2-[(4-Nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid
CID 3128211
3-[(4-Nitro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-yl)amino]benzoic acid
CID 21234439
3-[(5,7-Dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoic acid
CID 2836574
Methyl 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836598

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid?
The IUPAC name of 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid (CID 3128192) is 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid?
The canonical SMILES for 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid?
The InChIKey is WDNYVUHYGPZUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O5/c14-8-5-9(12(18(21)22)11-10(8)16-23-17-11)15-7-3-1-2-6(4-7)13(19)20/h1-5,15H,(H,19,20).
What are the key properties of 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid?
3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid has a molecular weight of 334.68 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoic acid is sourced from PubChem (CID 3128192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).