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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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).