5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H18N2O7 — CID 3560557

IUPAC5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O
InChIInChI=1S/C27H18N2O7/c1-14-13-16(29(34)35)11-12-19(14)28-25(32)20-21(26(28)33)27(36-22(20)15-7-3-2-4-8-15)23(30)17-9-5-6-10-18(17)24(27)31/h2-13,20-22H,1H3
InChIKeyJMMQRWZZOPIFOI-UHFFFAOYSA-N
MW482.45 g/mol
LogP3.60
Rot. Bonds3

About 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 3560557) has the molecular formula C27H18N2O7 and a molecular weight of 482.45 g/mol. Its IUPAC name is 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID3560557
Molecular FormulaC27H18N2O7
Molecular Weight482.45 g/mol
Exact Mass482.11
IUPAC Name5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O
InChIInChI=1S/C27H18N2O7/c1-14-13-16(29(34)35)11-12-19(14)28-25(32)20-21(26(28)33)27(36-22(20)15-7-3-2-4-8-15)23(30)17-9-5-6-10-18(17)24(27)31/h2-13,20-22H,1H3
InChIKeyJMMQRWZZOPIFOI-UHFFFAOYSA-N
XLogP3.60
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 3560557) is 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O.
What is the InChIKey of 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is JMMQRWZZOPIFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O7/c1-14-13-16(29(34)35)11-12-19(14)28-25(32)20-21(26(28)33)27(36-22(20)15-7-3-2-4-8-15)23(30)17-9-5-6-10-18(17)24(27)31/h2-13,20-22H,1H3.
What are the key properties of 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 482.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 3560557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).