1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide

C21H13N3O5S — CID 175055968

IUPAC1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide
SMILESNC(=O)c1ccc2c(=O)c3c(-c4ccc([N+](=O)[O-])cc4)cc(C(N)=O)cc3sc2c1
InChIInChI=1S/C21H13N3O5S/c22-20(26)11-3-6-14-16(8-11)30-17-9-12(21(23)27)7-15(18(17)19(14)25)10-1-4-13(5-2-10)24(28)29/h1-9H,(H2,22,26)(H2,23,27)
InChIKeyRIRFGLWOLIFVBP-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.19
Rot. Bonds4

About 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide

1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide (PubChem CID 175055968) has the molecular formula C21H13N3O5S and a molecular weight of 419.42 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide
PubChem CID175055968
Molecular FormulaC21H13N3O5S
Molecular Weight419.42 g/mol
Exact Mass419.06
IUPAC Name1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide
SMILESNC(=O)c1ccc2c(=O)c3c(-c4ccc([N+](=O)[O-])cc4)cc(C(N)=O)cc3sc2c1
InChIInChI=1S/C21H13N3O5S/c22-20(26)11-3-6-14-16(8-11)30-17-9-12(21(23)27)7-15(18(17)19(14)25)10-1-4-13(5-2-10)24(28)29/h1-9H,(H2,22,26)(H2,23,27)
InChIKeyRIRFGLWOLIFVBP-UHFFFAOYSA-N
XLogP3.19
TPSA146.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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4-(4-nitroanilino)benzamide
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4-(4-nitrophenyl)naphthalene-2-carboxylic acid
CID 174446453
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CID 67370482

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide?
The IUPAC name of 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide (CID 175055968) is 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide is NC(=O)c1ccc2c(=O)c3c(-c4ccc([N+](=O)[O-])cc4)cc(C(N)=O)cc3sc2c1.
What is the InChIKey of 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide?
The InChIKey is RIRFGLWOLIFVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O5S/c22-20(26)11-3-6-14-16(8-11)30-17-9-12(21(23)27)7-15(18(17)19(14)25)10-1-4-13(5-2-10)24(28)29/h1-9H,(H2,22,26)(H2,23,27).
What are the key properties of 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide?
1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide has a molecular weight of 419.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide is sourced from PubChem (CID 175055968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).