5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline

C15H8Cl2N3O4S- — CID 67201289

IUPAC5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline
SMILESO=C(O)c1cc(Cl)c(Cl)cc1N(c1cccc2nccnc12)S(=O)[O-]
InChIInChI=1S/C15H9Cl2N3O4S/c16-9-6-8(15(21)22)13(7-10(9)17)20(25(23)24)12-3-1-2-11-14(12)19-5-4-18-11/h1-7H,(H,21,22)(H,23,24)/p-1
InChIKeyBZFANEQOKNXBBM-UHFFFAOYSA-M
MW397.22 g/mol
LogP3.57
Rot. Bonds4

About 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline

5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline (PubChem CID 67201289) has the molecular formula C15H8Cl2N3O4S- and a molecular weight of 397.22 g/mol. Its IUPAC name is 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline.

Molecular Properties

Compound Name5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline
PubChem CID67201289
Molecular FormulaC15H8Cl2N3O4S-
Molecular Weight397.22 g/mol
Exact Mass395.96
IUPAC Name5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline
SMILESO=C(O)c1cc(Cl)c(Cl)cc1N(c1cccc2nccnc12)S(=O)[O-]
InChIInChI=1S/C15H9Cl2N3O4S/c16-9-6-8(15(21)22)13(7-10(9)17)20(25(23)24)12-3-1-2-11-14(12)19-5-4-18-11/h1-7H,(H,21,22)(H,23,24)/p-1
InChIKeyBZFANEQOKNXBBM-UHFFFAOYSA-M
XLogP3.57
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline?
The IUPAC name of 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline (CID 67201289) is 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline.
What is the SMILES notation for 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline?
The canonical SMILES for 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline is O=C(O)c1cc(Cl)c(Cl)cc1N(c1cccc2nccnc12)S(=O)[O-].
What is the InChIKey of 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline?
The InChIKey is BZFANEQOKNXBBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9Cl2N3O4S/c16-9-6-8(15(21)22)13(7-10(9)17)20(25(23)24)12-3-1-2-11-14(12)19-5-4-18-11/h1-7H,(H,21,22)(H,23,24)/p-1.
What are the key properties of 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline?
5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline has a molecular weight of 397.22 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxy-4,5-dichloro-N-sulfinatoanilino)quinoxaline is sourced from PubChem (CID 67201289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).