4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol

C20H15N5O4 — CID 3777682

IUPAC4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)nc2c1
InChIInChI=1S/C20H15N5O4/c26-15-6-1-12(2-7-15)21-19-20(22-13-3-8-16(27)9-4-13)24-18-11-14(25(28)29)5-10-17(18)23-19/h1-11,26-27H,(H,21,23)(H,22,24)
InChIKeyRCUXUCBINZDYLY-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.44
Rot. Bonds5

About 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol

4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol (PubChem CID 3777682) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol
PubChem CID3777682
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)nc2c1
InChIInChI=1S/C20H15N5O4/c26-15-6-1-12(2-7-15)21-19-20(22-13-3-8-16(27)9-4-13)24-18-11-14(25(28)29)5-10-17(18)23-19/h1-11,26-27H,(H,21,23)(H,22,24)
InChIKeyRCUXUCBINZDYLY-UHFFFAOYSA-N
XLogP4.44
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol?
The IUPAC name of 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol (CID 3777682) is 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol?
The canonical SMILES for 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol is O=[N+]([O-])c1ccc2nc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)nc2c1.
What is the InChIKey of 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol?
The InChIKey is RCUXUCBINZDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c26-15-6-1-12(2-7-15)21-19-20(22-13-3-8-16(27)9-4-13)24-18-11-14(25(28)29)5-10-17(18)23-19/h1-11,26-27H,(H,21,23)(H,22,24).
What are the key properties of 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol?
4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol has a molecular weight of 389.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-hydroxyanilino)-6-nitroquinoxalin-2-yl]amino]phenol is sourced from PubChem (CID 3777682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).