N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine

C12H12FN3O2 — CID 79107216

IUPACN-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O2/c1-8-3-4-9(2)15(8)14-11-7-10(13)5-6-12(11)16(17)18/h3-7,14H,1-2H3
InChIKeyCLDQYINNVMSAKF-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.03
Rot. Bonds3

About N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine

N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine (PubChem CID 79107216) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
PubChem CID79107216
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC NameN-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O2/c1-8-3-4-9(2)15(8)14-11-7-10(13)5-6-12(11)16(17)18/h3-7,14H,1-2H3
InChIKeyCLDQYINNVMSAKF-UHFFFAOYSA-N
XLogP3.03
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.03
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-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 115508009
N-(5-fluoro-2-nitrophenyl)-2-(methylamino)acetamide
CID 78914527
5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-fluoro-N-(3-fluorophenyl)-2-nitroaniline
CID 58459318
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 58459238
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
CID 114174355
5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
N-(2,5-dimethylpyrrol-1-yl)-5-nitroquinolin-8-amine
CID 79108207
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The IUPAC name of N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine (CID 79107216) is N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine.
What is the SMILES notation for N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The canonical SMILES for N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine is Cc1ccc(C)n1Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The InChIKey is CLDQYINNVMSAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-8-3-4-9(2)15(8)14-11-7-10(13)5-6-12(11)16(17)18/h3-7,14H,1-2H3.
What are the key properties of N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine is sourced from PubChem (CID 79107216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).