4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid

C16H12N4O4 — CID 71745061

IUPAC4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cnc3cc([N+](=O)[O-])ccc3n2)cc1
InChIInChI=1S/C16H12N4O4/c21-16(22)10-1-3-11(4-2-10)17-8-12-9-18-15-7-13(20(23)24)5-6-14(15)19-12/h1-7,9,17H,8H2,(H,21,22)
InChIKeyXNFQZSCKDKAIMG-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.85
Rot. Bonds5

About 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid

4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid (PubChem CID 71745061) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid
PubChem CID71745061
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cnc3cc([N+](=O)[O-])ccc3n2)cc1
InChIInChI=1S/C16H12N4O4/c21-16(22)10-1-3-11(4-2-10)17-8-12-9-18-15-7-13(20(23)24)5-6-14(15)19-12/h1-7,9,17H,8H2,(H,21,22)
InChIKeyXNFQZSCKDKAIMG-UHFFFAOYSA-N
XLogP2.85
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid (CID 71745061) is 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2cnc3cc([N+](=O)[O-])ccc3n2)cc1.
What is the InChIKey of 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid?
The InChIKey is XNFQZSCKDKAIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-16(22)10-1-3-11(4-2-10)17-8-12-9-18-15-7-13(20(23)24)5-6-14(15)19-12/h1-7,9,17H,8H2,(H,21,22).
What are the key properties of 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid?
4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid has a molecular weight of 324.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitroquinoxalin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 71745061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).