6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione

C24H15N3O5S — CID 139755988

IUPAC6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(S(=O)c3ccc(-c4ccccc4)c4ccccc34)cc2[nH]c1=O
InChIInChI=1S/C24H15N3O5S/c28-23-24(29)26-19-13-22(20(27(30)31)12-18(19)25-23)33(32)21-11-10-15(14-6-2-1-3-7-14)16-8-4-5-9-17(16)21/h1-13H,(H,25,28)(H,26,29)
InChIKeyRKEDZUDYYMBRAV-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.11
Rot. Bonds4

About 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione

6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 139755988) has the molecular formula C24H15N3O5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID139755988
Molecular FormulaC24H15N3O5S
Molecular Weight457.47 g/mol
Exact Mass457.07
IUPAC Name6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(S(=O)c3ccc(-c4ccccc4)c4ccccc34)cc2[nH]c1=O
InChIInChI=1S/C24H15N3O5S/c28-23-24(29)26-19-13-22(20(27(30)31)12-18(19)25-23)33(32)21-11-10-15(14-6-2-1-3-7-14)16-8-4-5-9-17(16)21/h1-13H,(H,25,28)(H,26,29)
InChIKeyRKEDZUDYYMBRAV-UHFFFAOYSA-N
XLogP4.11
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione (CID 139755988) is 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])c(S(=O)c3ccc(-c4ccccc4)c4ccccc34)cc2[nH]c1=O.
What is the InChIKey of 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is RKEDZUDYYMBRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O5S/c28-23-24(29)26-19-13-22(20(27(30)31)12-18(19)25-23)33(32)21-11-10-15(14-6-2-1-3-7-14)16-8-4-5-9-17(16)21/h1-13H,(H,25,28)(H,26,29).
What are the key properties of 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione?
6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 457.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 139755988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).