2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid

C16H10N4O6 — CID 3763920

IUPAC2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H10N4O6/c21-16(22)9-4-1-2-6-11(9)18-15-13(20(25)26)8-12(19(23)24)10-5-3-7-17-14(10)15/h1-8,18H,(H,21,22)
InChIKeyLEIKYVWGTYCYEB-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.49
Rot. Bonds5

About 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid

2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid (PubChem CID 3763920) has the molecular formula C16H10N4O6 and a molecular weight of 354.28 g/mol. Its IUPAC name is 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
PubChem CID3763920
Molecular FormulaC16H10N4O6
Molecular Weight354.28 g/mol
Exact Mass354.06
IUPAC Name2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H10N4O6/c21-16(22)9-4-1-2-6-11(9)18-15-13(20(25)26)8-12(19(23)24)10-5-3-7-17-14(10)15/h1-8,18H,(H,21,22)
InChIKeyLEIKYVWGTYCYEB-UHFFFAOYSA-N
XLogP3.49
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.49
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

3-[(5,7-dinitroquinolin-8-yl)amino]benzoic Acid
CID 3756488
2-((7-(Trifluoromethyl)-4-quinolinyl)amino)benzoic acid
CID 169811
5-Nitroquinoline-8-carboxylic acid
CID 15405331
4-[(5,7-Dinitroquinolin-8-yl)amino]benzoic acid
CID 4018222
Anthranilic acid, N-(4-quinolinyl)-
CID 3040440
5-Nitro-2-(pyridin-2-ylmethylamino)benzoic acid
CID 25161474
2-[3-Nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid
CID 151718909
US20240002339, Example 50
CID 170655449
US20240002339, Example 87
CID 170655504
6-Nitro-8-quinolinecarboxylic acid
CID 150152
Methyl 6-amino-7,9-dinitrophenazine-1-carboxylate
CID 46188670
4-[(6-Nitroquinoxalin-2-yl)methylamino)benzoic acid
CID 71745061

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The IUPAC name of 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid (CID 3763920) is 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The canonical SMILES for 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The InChIKey is LEIKYVWGTYCYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O6/c21-16(22)9-4-1-2-6-11(9)18-15-13(20(25)26)8-12(19(23)24)10-5-3-7-17-14(10)15/h1-8,18H,(H,21,22).
What are the key properties of 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid has a molecular weight of 354.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid is sourced from PubChem (CID 3763920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).