1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole

C23H18N2O2 — CID 15163333

IUPAC1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C23H18N2O2/c1-24-22(18-12-14-20(15-13-18)25(26)27)16-21(17-8-4-2-5-9-17)23(24)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyKHCKYYVLRBHWEM-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.93
Rot. Bonds4

About 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole

1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole (PubChem CID 15163333) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole.

Molecular Properties

Compound Name1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
PubChem CID15163333
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C23H18N2O2/c1-24-22(18-12-14-20(15-13-18)25(26)27)16-21(17-8-4-2-5-9-17)23(24)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyKHCKYYVLRBHWEM-UHFFFAOYSA-N
XLogP5.93
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole?
The IUPAC name of 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole (CID 15163333) is 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole.
What is the SMILES notation for 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole?
The canonical SMILES for 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole is Cn1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole?
The InChIKey is KHCKYYVLRBHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-24-22(18-12-14-20(15-13-18)25(26)27)16-21(17-8-4-2-5-9-17)23(24)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole?
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole has a molecular weight of 354.41 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole is sourced from PubChem (CID 15163333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).