4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid

C16H10N4O6 — CID 4018222

IUPAC4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1
InChIInChI=1S/C16H10N4O6/c21-16(22)9-3-5-10(6-4-9)18-15-13(20(25)26)8-12(19(23)24)11-2-1-7-17-14(11)15/h1-8,18H,(H,21,22)
InChIKeyPNCALCVSMJUTNK-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.49
Rot. Bonds5

About 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid

4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid (PubChem CID 4018222) has the molecular formula C16H10N4O6 and a molecular weight of 354.28 g/mol. Its IUPAC name is 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
PubChem CID4018222
Molecular FormulaC16H10N4O6
Molecular Weight354.28 g/mol
Exact Mass354.06
IUPAC Name4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1
InChIInChI=1S/C16H10N4O6/c21-16(22)9-3-5-10(6-4-9)18-15-13(20(25)26)8-12(19(23)24)11-2-1-7-17-14(11)15/h1-8,18H,(H,21,22)
InChIKeyPNCALCVSMJUTNK-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-Nitro-4-[(3-pyridinylmethyl)amino]benzoic acid
CID 2892631
3-[(5,7-dinitroquinolin-8-yl)amino]benzoic Acid
CID 3756488
2-[(5,7-dinitroquinolin-8-yl)amino]benzoic Acid
CID 3763920
4-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]benzoic acid
CID 9682252
Antibacterial agent 105
CID 142621095
5-Nitroquinoline-8-carboxylic acid
CID 15405331
3,5-Dinitro-4-[(3-pyridylmethyl)amino]benzoic acid
CID 2854363
1-Ethyl-6-hydroxyazonoyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 142621097
6-Quinolinecarboxylic acid, 4-nitro-, 1-oxide
CID 74024
3-Phenylquinoxaline-6-carboxylic acid
CID 343552
2-[3-Nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid
CID 151718909
US20240002339, Example 87
CID 170655504

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The IUPAC name of 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid (CID 4018222) is 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1.
What is the InChIKey of 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
The InChIKey is PNCALCVSMJUTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O6/c21-16(22)9-3-5-10(6-4-9)18-15-13(20(25)26)8-12(19(23)24)11-2-1-7-17-14(11)15/h1-8,18H,(H,21,22).
What are the key properties of 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid?
4-[(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 4-[(5,7-dinitroquinolin-8-yl)amino]benzoic acid is sourced from PubChem (CID 4018222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).