4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C15H11N3O3S — CID 754624

IUPAC4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCC2
InChIInChI=1S/C15H11N3O3S/c19-15-13-11(9-3-5-10(6-4-9)18(20)21)8-22-14(13)16-12-2-1-7-17(12)15/h3-6,8H,1-2,7H2
InChIKeyQIASRLUWHFIQNJ-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.98
Rot. Bonds2

About 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 754624) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID754624
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCC2
InChIInChI=1S/C15H11N3O3S/c19-15-13-11(9-3-5-10(6-4-9)18(20)21)8-22-14(13)16-12-2-1-7-17(12)15/h3-6,8H,1-2,7H2
InChIKeyQIASRLUWHFIQNJ-UHFFFAOYSA-N
XLogP2.98
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 754624) is 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCC2.
What is the InChIKey of 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is QIASRLUWHFIQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-15-13-11(9-3-5-10(6-4-9)18(20)21)8-22-14(13)16-12-2-1-7-17(12)15/h3-6,8H,1-2,7H2.
What are the key properties of 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 313.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 754624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).