(3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

C24H15BrN4O5 — CID 98456630

About (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

(3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (PubChem CID 98456630) has the molecular formula C24H15BrN4O5 and a molecular weight of 519.31 g/mol. Its IUPAC name is (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.

Molecular Properties

• Compound Name: (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
• PubChem CID: 98456630
• Molecular Formula: C24H15BrN4O5
• Molecular Weight: 519.31 g/mol
• Exact Mass: 518.02
• IUPAC Name: (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
• SMILES: N#CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1
• InChI: InChI=1S/C24H15BrN4O5/c25-15-4-6-16(7-5-15)28-23(31)19-18-10-13(12-26)8-9-27(18)21(20(19)24(28)32)22(30)14-2-1-3-17(11-14)29(33)34/h1-11,18-21H/t18-,19-,20+,21+/m1/s1
• InChIKey: BCOCWDQCPRYCFE-CGXNFDGLSA-N
• XLogP: 3.38
• TPSA: 124.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

The IUPAC name of (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (CID 98456630) is (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.

What is the SMILES notation for (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

The canonical SMILES for (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is N#CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1.

What is the InChIKey of (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

The InChIKey is BCOCWDQCPRYCFE-CGXNFDGLSA-N. The full InChI is InChI=1S/C24H15BrN4O5/c25-15-4-6-16(7-5-15)28-23(31)19-18-10-13(12-26)8-9-27(18)21(20(19)24(28)32)22(30)14-2-1-3-17(11-14)29(33)34/h1-11,18-21H/t18-,19-,20+,21+/m1/s1.

What are the key properties of (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?

(3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile has a molecular weight of 519.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is sourced from PubChem (CID 98456630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).