1-methyl-2,5-bis(4-nitrophenyl)pyrrole

C17H13N3O4 — CID 15711937

IUPAC1-methyl-2,5-bis(4-nitrophenyl)pyrrole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O4/c1-18-16(12-2-6-14(7-3-12)19(21)22)10-11-17(18)13-4-8-15(9-5-13)20(23)24/h2-11H,1H3
InChIKeyLPXTZWRQCOVWIN-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.18
Rot. Bonds4

About 1-methyl-2,5-bis(4-nitrophenyl)pyrrole

1-methyl-2,5-bis(4-nitrophenyl)pyrrole (PubChem CID 15711937) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-methyl-2,5-bis(4-nitrophenyl)pyrrole.

Molecular Properties

Compound Name1-methyl-2,5-bis(4-nitrophenyl)pyrrole
PubChem CID15711937
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name1-methyl-2,5-bis(4-nitrophenyl)pyrrole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O4/c1-18-16(12-2-6-14(7-3-12)19(21)22)10-11-17(18)13-4-8-15(9-5-13)20(23)24/h2-11H,1H3
InChIKeyLPXTZWRQCOVWIN-UHFFFAOYSA-N
XLogP4.18
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.18
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-methyl-2,5-bis(4-nitrophenyl)pyrrole?
The IUPAC name of 1-methyl-2,5-bis(4-nitrophenyl)pyrrole (CID 15711937) is 1-methyl-2,5-bis(4-nitrophenyl)pyrrole.
What is the SMILES notation for 1-methyl-2,5-bis(4-nitrophenyl)pyrrole?
The canonical SMILES for 1-methyl-2,5-bis(4-nitrophenyl)pyrrole is Cn1c(-c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-2,5-bis(4-nitrophenyl)pyrrole?
The InChIKey is LPXTZWRQCOVWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-18-16(12-2-6-14(7-3-12)19(21)22)10-11-17(18)13-4-8-15(9-5-13)20(23)24/h2-11H,1H3.
What are the key properties of 1-methyl-2,5-bis(4-nitrophenyl)pyrrole?
1-methyl-2,5-bis(4-nitrophenyl)pyrrole has a molecular weight of 323.31 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,5-bis(4-nitrophenyl)pyrrole is sourced from PubChem (CID 15711937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).