1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole

C18H16N2O2 — CID 12677227

IUPAC1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
SMILESCc1ccn(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O2/c1-14-11-12-19(13-15-5-3-2-4-6-15)18(14)16-7-9-17(10-8-16)20(21)22/h2-12H,13H2,1H3
InChIKeyXFLAHOUGDGGIMX-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.42
Rot. Bonds4

About 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole

1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole (PubChem CID 12677227) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
PubChem CID12677227
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
SMILESCc1ccn(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O2/c1-14-11-12-19(13-15-5-3-2-4-6-15)18(14)16-7-9-17(10-8-16)20(21)22/h2-12H,13H2,1H3
InChIKeyXFLAHOUGDGGIMX-UHFFFAOYSA-N
XLogP4.42
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.42
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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Related Compounds

1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
CID 45051086
1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
CID 87679347
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine
CID 175238635
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
CID 175460263
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
3-hydroxy-2-methyl-1-[(4-nitrophenyl)methyl]pyridine-4-thione
CID 162665662
methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate
CID 72723148
9-benzyl-3,6-dinitrocarbazole
CID 5059102
1-[(4-nitrophenyl)methyl]pyridin-2-imine
CID 14146119
tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate
CID 100957596
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole?
The IUPAC name of 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole (CID 12677227) is 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole.
What is the SMILES notation for 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole?
The canonical SMILES for 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole is Cc1ccn(Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole?
The InChIKey is XFLAHOUGDGGIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-14-11-12-19(13-15-5-3-2-4-6-15)18(14)16-7-9-17(10-8-16)20(21)22/h2-12H,13H2,1H3.
What are the key properties of 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole?
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole has a molecular weight of 292.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole is sourced from PubChem (CID 12677227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).