1-benzyl-2,5-bis(2-nitrophenyl)pyrrole

C23H17N3O4 — CID 141232872

IUPAC1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
SMILESO=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2[N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C23H17N3O4/c27-25(28)22-12-6-4-10-18(22)20-14-15-21(19-11-5-7-13-23(19)26(29)30)24(20)16-17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyHWSJMQRHVDMZKL-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.69
Rot. Bonds6

About 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole

1-benzyl-2,5-bis(2-nitrophenyl)pyrrole (PubChem CID 141232872) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
PubChem CID141232872
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
SMILESO=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2[N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C23H17N3O4/c27-25(28)22-12-6-4-10-18(22)20-14-15-21(19-11-5-7-13-23(19)26(29)30)24(20)16-17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyHWSJMQRHVDMZKL-UHFFFAOYSA-N
XLogP5.69
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole?
The IUPAC name of 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole (CID 141232872) is 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole.
What is the SMILES notation for 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole?
The canonical SMILES for 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole is O=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2[N+](=O)[O-])n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole?
The InChIKey is HWSJMQRHVDMZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-25(28)22-12-6-4-10-18(22)20-14-15-21(19-11-5-7-13-23(19)26(29)30)24(20)16-17-8-2-1-3-9-17/h1-15H,16H2.
What are the key properties of 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole?
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole has a molecular weight of 399.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-bis(2-nitrophenyl)pyrrole is sourced from PubChem (CID 141232872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).