N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide

C13H12FN3O3 — CID 79101237

IUPACN-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide
SMILESCc1ccc(C)n1NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O3/c1-8-3-4-9(2)16(8)15-13(18)10-5-6-11(14)12(7-10)17(19)20/h3-7H,1-2H3,(H,15,18)
InChIKeyHNKOJDLDLJNPKU-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.54
Rot. Bonds3

About N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide

N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide (PubChem CID 79101237) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide
PubChem CID79101237
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC NameN-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide
SMILESCc1ccc(C)n1NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O3/c1-8-3-4-9(2)16(8)15-13(18)10-5-6-11(14)12(7-10)17(19)20/h3-7H,1-2H3,(H,15,18)
InChIKeyHNKOJDLDLJNPKU-UHFFFAOYSA-N
XLogP2.54
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.54
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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Related Compounds

4-fluoro-3-nitro-N-pyrrol-1-ylbenzamide
CID 79100073
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N'-(4-fluoro-3-nitrobenzoyl)furan-2-carbohydrazide
CID 135347144
N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide
CID 104938562
N-(3,5-dichlorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215672
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide (CID 79101237) is N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide is Cc1ccc(C)n1NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide?
The InChIKey is HNKOJDLDLJNPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8-3-4-9(2)16(8)15-13(18)10-5-6-11(14)12(7-10)17(19)20/h3-7H,1-2H3,(H,15,18).
What are the key properties of N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide?
N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide has a molecular weight of 277.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 79101237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).