diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate

C23H21BrN2O8 — CID 132511075

IUPACdiethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H]2c3cc([N+](=O)[O-])ccc3OC(=O)[C@H]2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O8/c1-3-32-21(28)23(22(29)33-4-2)18(12-5-7-13(24)8-6-12)17-19(25-23)15-11-14(26(30)31)9-10-16(15)34-20(17)27/h5-11,17-19,25H,3-4H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyKXAIDEOPBDDHMT-FHWLQOOXSA-N
MW533.33 g/mol
LogP3.19
Rot. Bonds6

About diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate

diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate (PubChem CID 132511075) has the molecular formula C23H21BrN2O8 and a molecular weight of 533.33 g/mol. Its IUPAC name is diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate
PubChem CID132511075
Molecular FormulaC23H21BrN2O8
Molecular Weight533.33 g/mol
Exact Mass532.05
IUPAC Namediethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H]2c3cc([N+](=O)[O-])ccc3OC(=O)[C@H]2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O8/c1-3-32-21(28)23(22(29)33-4-2)18(12-5-7-13(24)8-6-12)17-19(25-23)15-11-14(26(30)31)9-10-16(15)34-20(17)27/h5-11,17-19,25H,3-4H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyKXAIDEOPBDDHMT-FHWLQOOXSA-N
XLogP3.19
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate (CID 132511075) is diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H]2c3cc([N+](=O)[O-])ccc3OC(=O)[C@H]2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate?
The InChIKey is KXAIDEOPBDDHMT-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H21BrN2O8/c1-3-32-21(28)23(22(29)33-4-2)18(12-5-7-13(24)8-6-12)17-19(25-23)15-11-14(26(30)31)9-10-16(15)34-20(17)27/h5-11,17-19,25H,3-4H2,1-2H3/t17-,18-,19-/m0/s1.
What are the key properties of diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate?
diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate has a molecular weight of 533.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 132511075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).