(6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid

C8H6Cl2N2O6P2 — CID 165416386

IUPAC(6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid
SMILESO=P(O)(O)c1nc2cc(Cl)c(Cl)cc2nc1P(=O)(O)O
InChIInChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18)
InChIKeyBHYCREODMJPRFJ-UHFFFAOYSA-N
MW359.00 g/mol
LogP0.54
Rot. Bonds2

About (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid

(6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid (PubChem CID 165416386) has the molecular formula C8H6Cl2N2O6P2 and a molecular weight of 359.00 g/mol. Its IUPAC name is (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid.

Molecular Properties

Compound Name(6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid
PubChem CID165416386
Molecular FormulaC8H6Cl2N2O6P2
Molecular Weight359.00 g/mol
Exact Mass357.91
IUPAC Name(6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid
SMILESO=P(O)(O)c1nc2cc(Cl)c(Cl)cc2nc1P(=O)(O)O
InChIInChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18)
InChIKeyBHYCREODMJPRFJ-UHFFFAOYSA-N
XLogP0.54
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.00
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid?
The IUPAC name of (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid (CID 165416386) is (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid.
What is the SMILES notation for (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid?
The canonical SMILES for (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid is O=P(O)(O)c1nc2cc(Cl)c(Cl)cc2nc1P(=O)(O)O.
What is the InChIKey of (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid?
The InChIKey is BHYCREODMJPRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18).
What are the key properties of (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid?
(6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid has a molecular weight of 359.00 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-3-phosphonoquinoxalin-2-yl)phosphonic acid is sourced from PubChem (CID 165416386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).