1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole

C19H18N2O2 — CID 23030352

IUPAC1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c1-14-12-19(17-8-10-18(11-9-17)21(22)23)15(2)20(14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyCVDJDRAWVYKTHO-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.73
Rot. Bonds4

About 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole

1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole (PubChem CID 23030352) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole
PubChem CID23030352
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c1-14-12-19(17-8-10-18(11-9-17)21(22)23)15(2)20(14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyCVDJDRAWVYKTHO-UHFFFAOYSA-N
XLogP4.73
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.73
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-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole?
The IUPAC name of 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole (CID 23030352) is 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole.
What is the SMILES notation for 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole?
The canonical SMILES for 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole is Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole?
The InChIKey is CVDJDRAWVYKTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14-12-19(17-8-10-18(11-9-17)21(22)23)15(2)20(14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole?
1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole has a molecular weight of 306.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethyl-3-(4-nitrophenyl)pyrrole is sourced from PubChem (CID 23030352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).