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

C19H12N4O5 — CID 171352466

IUPAC4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C19H12N4O5/c24-19(25)12-7-5-11(6-8-12)13-3-1-2-4-14(13)20-15-9-10-16(23(26)27)18-17(15)21-28-22-18/h1-10,20H,(H,24,25)
InChIKeyXFHDPHXDSBCQGZ-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.24
Rot. Bonds5

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

4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid (PubChem CID 171352466) has the molecular formula C19H12N4O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid
PubChem CID171352466
Molecular FormulaC19H12N4O5
Molecular Weight376.33 g/mol
Exact Mass376.08
IUPAC Name4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C19H12N4O5/c24-19(25)12-7-5-11(6-8-12)13-3-1-2-4-14(13)20-15-9-10-16(23(26)27)18-17(15)21-28-22-18/h1-10,20H,(H,24,25)
InChIKeyXFHDPHXDSBCQGZ-UHFFFAOYSA-N
XLogP4.24
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.24
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-Nitro-benzo[1,2,5]oxadiazol-4-ylamino)-benzoic acid
CID 2836606
4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725812
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
Methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 86282373
Benzyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 117599696
Methyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-3-[4-(trifluoromethyl)phenyl]benzoate
CID 81689716
Methyl 4-[(7-nitrobenzo[2,3-c]1,2,5-oxadiazol-4-yl)amino]benzoate
CID 3153582

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid?
The IUPAC name of 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid (CID 171352466) is 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid?
The InChIKey is XFHDPHXDSBCQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O5/c24-19(25)12-7-5-11(6-8-12)13-3-1-2-4-14(13)20-15-9-10-16(23(26)27)18-17(15)21-28-22-18/h1-10,20H,(H,24,25).
What are the key properties of 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid?
4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid has a molecular weight of 376.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 171352466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).