2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid

C19H15N3O7 — CID 54263358

IUPAC2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1OC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C19H15N3O7/c23-17-18(24)21-16-12-7-9(29-15-4-2-1-3-11(15)19(25)26)5-6-10(12)14(22(27)28)8-13(16)20-17/h1-4,8-9H,5-7H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyRFAXOAYAWHTKRV-UHFFFAOYSA-N
MW397.34 g/mol
LogP1.76
Rot. Bonds4

About 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid

2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid (PubChem CID 54263358) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid
PubChem CID54263358
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1OC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C19H15N3O7/c23-17-18(24)21-16-12-7-9(29-15-4-2-1-3-11(15)19(25)26)5-6-10(12)14(22(27)28)8-13(16)20-17/h1-4,8-9H,5-7H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyRFAXOAYAWHTKRV-UHFFFAOYSA-N
XLogP1.76
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid?
The IUPAC name of 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid (CID 54263358) is 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid.
What is the SMILES notation for 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid?
The canonical SMILES for 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid is O=C(O)c1ccccc1OC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid?
The InChIKey is RFAXOAYAWHTKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c23-17-18(24)21-16-12-7-9(29-15-4-2-1-3-11(15)19(25)26)5-6-10(12)14(22(27)28)8-13(16)20-17/h1-4,8-9H,5-7H2,(H,20,23)(H,21,24)(H,25,26).
What are the key properties of 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid?
2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid has a molecular weight of 397.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid is sourced from PubChem (CID 54263358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).