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

C13H14N2O2 — CID 880888

IUPAC2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole
SMILESCc1ccc(-n2c(C)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O2/c1-9-4-7-12(8-13(9)15(16)17)14-10(2)5-6-11(14)3/h4-8H,1-3H3
InChIKeyREMBVYZZSNCLTG-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.31
Rot. Bonds2

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

2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole (PubChem CID 880888) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole
PubChem CID880888
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole
SMILESCc1ccc(-n2c(C)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O2/c1-9-4-7-12(8-13(9)15(16)17)14-10(2)5-6-11(14)3/h4-8H,1-3H3
InChIKeyREMBVYZZSNCLTG-UHFFFAOYSA-N
XLogP3.31
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole?
The IUPAC name of 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole (CID 880888) is 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole?
The canonical SMILES for 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole is Cc1ccc(-n2c(C)ccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole?
The InChIKey is REMBVYZZSNCLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-7-12(8-13(9)15(16)17)14-10(2)5-6-11(14)3/h4-8H,1-3H3.
What are the key properties of 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole?
2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole has a molecular weight of 230.27 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrole is sourced from PubChem (CID 880888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).