2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole

C12H9F3N2O2 — CID 174962946

IUPAC2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole
SMILESCc1[nH]c(-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N2O2/c1-7-11(17(18)19)6-10(16-7)8-3-2-4-9(5-8)12(13,14)15/h2-6,16H,1H3
InChIKeyQPOOFZSCNOEXEI-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.92
Rot. Bonds2

About 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole

2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole (PubChem CID 174962946) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole.

Molecular Properties

Compound Name2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole
PubChem CID174962946
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole
SMILESCc1[nH]c(-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N2O2/c1-7-11(17(18)19)6-10(16-7)8-3-2-4-9(5-8)12(13,14)15/h2-6,16H,1H3
InChIKeyQPOOFZSCNOEXEI-UHFFFAOYSA-N
XLogP3.92
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
CID 58552922
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706
3-nitro-2,6-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134618277
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one
CID 162559204
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
1-nitro-7-(trifluoromethyl)-9H-carbazole
CID 68927273
6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline
CID 50993596
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
5-methyl-2-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 153289392

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole?
The IUPAC name of 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole (CID 174962946) is 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole.
What is the SMILES notation for 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole?
The canonical SMILES for 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole is Cc1[nH]c(-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole?
The InChIKey is QPOOFZSCNOEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7-11(17(18)19)6-10(16-7)8-3-2-4-9(5-8)12(13,14)15/h2-6,16H,1H3.
What are the key properties of 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole?
2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole has a molecular weight of 270.21 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole is sourced from PubChem (CID 174962946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).