2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole

C14H16N2O2 — CID 142784830

IUPAC2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole
SMILESCc1ccc(-c2ccc([N+](=O)[O-])n2C(C)C)cc1
InChIInChI=1S/C14H16N2O2/c1-10(2)15-13(8-9-14(15)16(17)18)12-6-4-11(3)5-7-12/h4-10H,1-3H3
InChIKeyFJMDBQYDIKYQBQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.95
Rot. Bonds3

About 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole

2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole (PubChem CID 142784830) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole
PubChem CID142784830
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole
SMILESCc1ccc(-c2ccc([N+](=O)[O-])n2C(C)C)cc1
InChIInChI=1S/C14H16N2O2/c1-10(2)15-13(8-9-14(15)16(17)18)12-6-4-11(3)5-7-12/h4-10H,1-3H3
InChIKeyFJMDBQYDIKYQBQ-UHFFFAOYSA-N
XLogP3.95
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.95
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

2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole
CID 68981401
ethane;2-methyl-5-nitro-1-propan-2-ylimidazole
CID 143610883
5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 82866022
2-chloro-5-(4-methylphenyl)-1-propan-2-ylimidazole
CID 117260158
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
[4-methyl-2-(4-nitrophenyl)pyrrol-1-yl]-tri(propan-2-yl)silane
CID 135057876
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
3-butan-2-yl-N-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23737785
2-(4-methylphenyl)-6-nitro-1-[(1R)-1-phenylethyl]quinolin-4-one
CID 139200512
6-(4-fluorophenyl)-2-oxo-1-propan-2-ylpyridine-3-carboxylic acid
CID 82099792
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
1-[5-(4-methylphenyl)-2-nitrophenyl]ethanol
CID 177352423

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole?
The IUPAC name of 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole (CID 142784830) is 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole.
What is the SMILES notation for 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole?
The canonical SMILES for 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole is Cc1ccc(-c2ccc([N+](=O)[O-])n2C(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole?
The InChIKey is FJMDBQYDIKYQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(2)15-13(8-9-14(15)16(17)18)12-6-4-11(3)5-7-12/h4-10H,1-3H3.
What are the key properties of 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole?
2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole has a molecular weight of 244.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole is sourced from PubChem (CID 142784830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).