(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H16FN3O3 — CID 81483960

IUPAC(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O3/c1-15-8-10-3-2-6-16(10)13(18)11-5-4-9(17(19)20)7-12(11)14/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyHHAXMOQVKPSZCA-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.56
Rot. Bonds4

About (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 81483960) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID81483960
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O3/c1-15-8-10-3-2-6-16(10)13(18)11-5-4-9(17(19)20)7-12(11)14/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyHHAXMOQVKPSZCA-UHFFFAOYSA-N
XLogP1.56
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.56
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

[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
[2-(methylaminomethyl)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 63249291
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 116639333
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 81483960) is (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HHAXMOQVKPSZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-15-8-10-3-2-6-16(10)13(18)11-5-4-9(17(19)20)7-12(11)14/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 281.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81483960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).