2-[(2-nitroacridin-9-yl)amino]benzoic acid

C20H13N3O4 — CID 12524879

IUPAC2-[(2-nitroacridin-9-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H13N3O4/c24-20(25)14-6-2-4-8-17(14)22-19-13-5-1-3-7-16(13)21-18-10-9-12(23(26)27)11-15(18)19/h1-11H,(H,21,22)(H,24,25)
InChIKeyYHOAWOZIGCZDHN-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.74
Rot. Bonds4

About 2-[(2-nitroacridin-9-yl)amino]benzoic acid

2-[(2-nitroacridin-9-yl)amino]benzoic acid (PubChem CID 12524879) has the molecular formula C20H13N3O4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[(2-nitroacridin-9-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-nitroacridin-9-yl)amino]benzoic acid
PubChem CID12524879
Molecular FormulaC20H13N3O4
Molecular Weight359.34 g/mol
Exact Mass359.09
IUPAC Name2-[(2-nitroacridin-9-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H13N3O4/c24-20(25)14-6-2-4-8-17(14)22-19-13-5-1-3-7-16(13)21-18-10-9-12(23(26)27)11-15(18)19/h1-11H,(H,21,22)(H,24,25)
InChIKeyYHOAWOZIGCZDHN-UHFFFAOYSA-N
XLogP4.74
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-nitrobenzo[a]phenazine-11-carboxylic acid
CID 10925216
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea
CID 127036022
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
6-nitrophenanthrene-1,10-dicarboxylic acid
CID 23364012
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
CID 66256865
1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
CID 127037161
2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
CID 155235404
2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
CID 167600659
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
3-nitroacridin-9-amine
CID 26592

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitroacridin-9-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-nitroacridin-9-yl)amino]benzoic acid (CID 12524879) is 2-[(2-nitroacridin-9-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-nitroacridin-9-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-nitroacridin-9-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(2-nitroacridin-9-yl)amino]benzoic acid?
The InChIKey is YHOAWOZIGCZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4/c24-20(25)14-6-2-4-8-17(14)22-19-13-5-1-3-7-16(13)21-18-10-9-12(23(26)27)11-15(18)19/h1-11H,(H,21,22)(H,24,25).
What are the key properties of 2-[(2-nitroacridin-9-yl)amino]benzoic acid?
2-[(2-nitroacridin-9-yl)amino]benzoic acid has a molecular weight of 359.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitroacridin-9-yl)amino]benzoic acid is sourced from PubChem (CID 12524879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).