3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid

C21H14N4O4 — CID 1187250

IUPAC3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1
InChIInChI=1S/C21H14N4O4/c26-21(27)14-4-3-5-15(12-14)22-20-17-6-1-2-7-18(17)23-19(24-20)13-8-10-16(11-9-13)25(28)29/h1-12H,(H,26,27)(H,22,23,24)
InChIKeyXABCJWMRBGTYME-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.65
Rot. Bonds5

About 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid

3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid (PubChem CID 1187250) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid
PubChem CID1187250
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1
InChIInChI=1S/C21H14N4O4/c26-21(27)14-4-3-5-15(12-14)22-20-17-6-1-2-7-18(17)23-19(24-20)13-8-10-16(11-9-13)25(28)29/h1-12H,(H,26,27)(H,22,23,24)
InChIKeyXABCJWMRBGTYME-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'}

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Related Compounds

3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197
4-[(4-Phenylquinazolin-2-yl)amino]benzoic acid
CID 776448
4-{[2-(4-Nitrophenyl)quinazolin-4-yl]amino}benzoic acid
CID 1187249
6-Anilinophenanthridine-3-carboxylic acid
CID 50942726
4-Quinolinecarboxylic acid, 2-(phenylamino)-
CID 3075053
4-((Quinazolin-4-yl)amino)benzoic acid
CID 693080
Methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
Methyl 3-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1553838
3-[[4-(Methylamino)-2-quinazolinyl]amino]benzoic Acid
CID 52108194
2-[4-[(2-Phenylquinazolin-4-yl)amino]phenyl]acetic acid
CID 71624960

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid (CID 1187250) is 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1.
What is the InChIKey of 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
The InChIKey is XABCJWMRBGTYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c26-21(27)14-4-3-5-15(12-14)22-20-17-6-1-2-7-18(17)23-19(24-20)13-8-10-16(11-9-13)25(28)29/h1-12H,(H,26,27)(H,22,23,24).
What are the key properties of 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid?
3-[[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 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1187250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).