3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid

C17H15N3O4 — CID 2874604

IUPAC3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1Nc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N3O4/c21-15(18-11-5-3-4-10(8-11)17(23)24)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)(H,23,24)
InChIKeyKDMRNPQJYWJSJR-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.15
Rot. Bonds4

About 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid

3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid (PubChem CID 2874604) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid
PubChem CID2874604
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1Nc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N3O4/c21-15(18-11-5-3-4-10(8-11)17(23)24)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)(H,23,24)
InChIKeyKDMRNPQJYWJSJR-UHFFFAOYSA-N
XLogP2.15
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid (CID 2874604) is 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid is O=C(CC1Nc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid?
The InChIKey is KDMRNPQJYWJSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-15(18-11-5-3-4-10(8-11)17(23)24)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)(H,23,24).
What are the key properties of 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid?
3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 2874604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).