N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide

C12H9BrFN3O3 — CID 43082591

IUPACN-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Br)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrFN3O3/c1-16-10(4-5-11(16)17(19)20)12(18)15-9-3-2-7(13)6-8(9)14/h2-6H,1H3,(H,15,18)
InChIKeyYBWJWDRHQKNBFO-UHFFFAOYSA-N
MW342.12 g/mol
LogP3.09
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide

N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 43082591) has the molecular formula C12H9BrFN3O3 and a molecular weight of 342.12 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID43082591
Molecular FormulaC12H9BrFN3O3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Br)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrFN3O3/c1-16-10(4-5-11(16)17(19)20)12(18)15-9-3-2-7(13)6-8(9)14/h2-6H,1H3,(H,15,18)
InChIKeyYBWJWDRHQKNBFO-UHFFFAOYSA-N
XLogP3.09
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 43082591) is N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide is Cn1c(C(=O)Nc2ccc(Br)cc2F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is YBWJWDRHQKNBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O3/c1-16-10(4-5-11(16)17(19)20)12(18)15-9-3-2-7(13)6-8(9)14/h2-6H,1H3,(H,15,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 342.12 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).