3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid

C16H10N4O6 — CID 3756488

IUPAC3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1
InChIInChI=1S/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)15/h1-8,18H,(H,21,22)
InChIKeyYLZGNCPGJRPFQG-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.49
Rot. Bonds5

About 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid

3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid (PubChem CID 3756488) has the molecular formula C16H10N4O6 and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
PubChem CID3756488
Molecular FormulaC16H10N4O6
Molecular Weight354.28 g/mol
Exact Mass354.06
IUPAC Name3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1
InChIInChI=1S/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)15/h1-8,18H,(H,21,22)
InChIKeyYLZGNCPGJRPFQG-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

4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
3-Nitro-4-[(3-pyridinylmethyl)amino]benzoic acid
CID 2892631
3-[(3-Nitropyridin-4-yl)amino]benzoic acid
CID 2944992
2-[(5,7-dinitroquinolin-8-yl)amino]benzoic Acid
CID 3763920
4-[(5,7-Dinitroquinolin-8-yl)amino]benzoic acid
CID 4018222
3,5-Dinitro-4-[(3-pyridylmethyl)amino]benzoic acid
CID 2854363
5-Nitro-2-(pyridin-2-ylmethylamino)benzoic acid
CID 25161474
2-[3-Nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid
CID 151718909
US20240002339, Example 87
CID 170655504
2-(Quinolin-8-ylcarbamoyl)benzoic acid
CID 697966
5-Nitro-4-quinolinecarboxylic acid
CID 1239827
8-Aminoquinoline-5-carboxylic acid
CID 90190012

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The IUPAC name of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid (CID 3756488) is 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1.
What is the InChIKey of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The InChIKey is YLZGNCPGJRPFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)15/h1-8,18H,(H,21,22).
What are the key properties of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
3-[(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 3-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid is sourced from PubChem (CID 3756488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).