(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

C13H16FN3O3 — CID 107122808

IUPAC(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H16FN3O3/c1-2-8-4-3-7-16(8)13(18)11-9(14)5-6-10(12(11)15)17(19)20/h5-6,8H,2-4,7,15H2,1H3
InChIKeyMWNIBBZQKDERPH-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.33
Rot. Bonds3

About (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 107122808) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID107122808
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H16FN3O3/c1-2-8-4-3-7-16(8)13(18)11-9(14)5-6-10(12(11)15)17(19)20/h5-6,8H,2-4,7,15H2,1H3
InChIKeyMWNIBBZQKDERPH-UHFFFAOYSA-N
XLogP2.33
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107123072
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084
(2-amino-6-fluoro-3-nitrophenyl)-piperidin-1-ylmethanone
CID 107122901
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385
(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107122860
(2-ethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 62681247
2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
CID 107122923
(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 107123197
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863
2-amino-N-cyclohexyl-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122880

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (CID 107122808) is (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is MWNIBBZQKDERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-2-8-4-3-7-16(8)13(18)11-9(14)5-6-10(12(11)15)17(19)20/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 281.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 107122808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).