N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide

C12H11FN4O3 — CID 43600147

IUPACN-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2cc(N)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-16-10(4-5-11(16)17(19)20)12(18)15-9-6-7(14)2-3-8(9)13/h2-6H,14H2,1H3,(H,15,18)
InChIKeyBUPIHOXGAZSRNV-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.91
Rot. Bonds3

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

N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 43600147) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID43600147
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC NameN-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)Nc2cc(N)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-16-10(4-5-11(16)17(19)20)12(18)15-9-6-7(14)2-3-8(9)13/h2-6H,14H2,1H3,(H,15,18)
InChIKeyBUPIHOXGAZSRNV-UHFFFAOYSA-N
XLogP1.91
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 43600147) is N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide is Cn1c(C(=O)Nc2cc(N)ccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is BUPIHOXGAZSRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-16-10(4-5-11(16)17(19)20)12(18)15-9-6-7(14)2-3-8(9)13/h2-6H,14H2,1H3,(H,15,18).
What are the key properties of N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 278.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43600147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).