2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole

C13H14N2O2 — CID 68981401

IUPAC2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole
SMILESCc1ccc(-c2cccn2C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O2/c1-10-5-7-12(8-6-10)13-4-3-9-14(13)11(2)15(16)17/h3-9,11H,1-2H3
InChIKeyNXZCOZGFYKIUBK-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.26
Rot. Bonds3

About 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole

2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole (PubChem CID 68981401) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole
PubChem CID68981401
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole
SMILESCc1ccc(-c2cccn2C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O2/c1-10-5-7-12(8-6-10)13-4-3-9-14(13)11(2)15(16)17/h3-9,11H,1-2H3
InChIKeyNXZCOZGFYKIUBK-UHFFFAOYSA-N
XLogP3.26
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.26
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 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole?
The IUPAC name of 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole (CID 68981401) is 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole.
What is the SMILES notation for 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole?
The canonical SMILES for 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole is Cc1ccc(-c2cccn2C(C)[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole?
The InChIKey is NXZCOZGFYKIUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-5-7-12(8-6-10)13-4-3-9-14(13)11(2)15(16)17/h3-9,11H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole?
2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole has a molecular weight of 230.27 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(1-nitroethyl)pyrrole is sourced from PubChem (CID 68981401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).