4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid

C21H14N4O4 — CID 1187249

IUPAC4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1
InChIInChI=1S/C21H14N4O4/c26-21(27)14-5-9-15(10-6-14)22-20-17-3-1-2-4-18(17)23-19(24-20)13-7-11-16(12-8-13)25(28)29/h1-12H,(H,26,27)(H,22,23,24)
InChIKeyNEUWVBXCHXXJBB-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.65
Rot. Bonds5

About 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid

4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid (PubChem CID 1187249) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid
PubChem CID1187249
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1
InChIInChI=1S/C21H14N4O4/c26-21(27)14-5-9-15(10-6-14)22-20-17-3-1-2-4-18(17)23-19(24-20)13-7-11-16(12-8-13)25(28)29/h1-12H,(H,26,27)(H,22,23,24)
InChIKeyNEUWVBXCHXXJBB-UHFFFAOYSA-N
XLogP4.65
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid (CID 1187249) is 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1.
What is the InChIKey of 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
The InChIKey is NEUWVBXCHXXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c26-21(27)14-5-9-15(10-6-14)22-20-17-3-1-2-4-18(17)23-19(24-20)13-7-11-16(12-8-13)25(28)29/h1-12H,(H,26,27)(H,22,23,24).
What are the key properties of 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid has a molecular weight of 386.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1187249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).