1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione

C24H16N4O6 — CID 135928443

IUPAC1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(c21)C(=O)N(C)C3=O
InChIInChI=1S/C24H16N4O6/c1-12(29)27-22-17(21(25-27)15-5-3-4-6-18(15)30)11-16(13-7-9-14(10-8-13)28(33)34)19-20(22)24(32)26(2)23(19)31/h3-11,30H,1-2H3
InChIKeyRYDKNPNENKWPIC-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.87
Rot. Bonds3

About 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione

1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928443) has the molecular formula C24H16N4O6 and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928443
Molecular FormulaC24H16N4O6
Molecular Weight456.41 g/mol
Exact Mass456.11
IUPAC Name1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(c21)C(=O)N(C)C3=O
InChIInChI=1S/C24H16N4O6/c1-12(29)27-22-17(21(25-27)15-5-3-4-6-18(15)30)11-16(13-7-9-14(10-8-13)28(33)34)19-20(22)24(32)26(2)23(19)31/h3-11,30H,1-2H3
InChIKeyRYDKNPNENKWPIC-UHFFFAOYSA-N
XLogP3.87
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione (CID 135928443) is 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione is CC(=O)n1nc(-c2ccccc2O)c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(c21)C(=O)N(C)C3=O.
What is the InChIKey of 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is RYDKNPNENKWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6/c1-12(29)27-22-17(21(25-27)15-5-3-4-6-18(15)30)11-16(13-7-9-14(10-8-13)28(33)34)19-20(22)24(32)26(2)23(19)31/h3-11,30H,1-2H3.
What are the key properties of 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione?
1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 456.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).