N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

C13H12FN3O3 — CID 18102003

IUPACN-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)c(F)c1
InChIInChI=1S/C13H12FN3O3/c1-8-3-4-11(10(14)5-8)15-13(18)12-6-9(17(19)20)7-16(12)2/h3-7H,1-2H3,(H,15,18)
InChIKeyVZBUVVBNHUZDTH-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.63
Rot. Bonds3

About N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 18102003) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID18102003
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC NameN-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)c(F)c1
InChIInChI=1S/C13H12FN3O3/c1-8-3-4-11(10(14)5-8)15-13(18)12-6-9(17(19)20)7-16(12)2/h3-7H,1-2H3,(H,15,18)
InChIKeyVZBUVVBNHUZDTH-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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

N-(4-bromo-2-ethylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 80999065
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
CID 22096757
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
CID 18102066
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
N-(2-fluoro-4-methylphenyl)-2-hydroxy-3-nitrobenzamide
CID 103875064
3-amino-N-(2-fluoro-4-methylphenyl)-4-nitrobenzamide
CID 62682826
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102054

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 18102003) is N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is VZBUVVBNHUZDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8-3-4-11(10(14)5-8)15-13(18)12-6-9(17(19)20)7-16(12)2/h3-7H,1-2H3,(H,15,18).
What are the key properties of N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 277.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 18102003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).