(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

C12H13F2N3O3 — CID 81469965

IUPAC(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C12H13F2N3O3/c1-15-7-4-5-16(6-7)12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3,7,15H,4-6H2,1H3
InChIKeyQOXLJTNWFGUODQ-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.31
Rot. Bonds3

About (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 81469965) has the molecular formula C12H13F2N3O3 and a molecular weight of 285.25 g/mol. Its IUPAC name is (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID81469965
Molecular FormulaC12H13F2N3O3
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C12H13F2N3O3/c1-15-7-4-5-16(6-7)12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3,7,15H,4-6H2,1H3
InChIKeyQOXLJTNWFGUODQ-UHFFFAOYSA-N
XLogP1.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.31
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

(2,6-difluoro-3-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 79773761
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
(2,6-difluoro-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 103740582
(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone
CID 103740719
(2,6-difluoro-3-nitrophenyl)-morpholin-4-ylmethanone
CID 2781778
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one
CID 79772708
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
2,6-difluoro-3-nitrobenzamide
CID 2780101
2,6-difluoro-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79773554
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 81469965) is (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is QOXLJTNWFGUODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3/c1-15-7-4-5-16(6-7)12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3,7,15H,4-6H2,1H3.
What are the key properties of (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 285.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81469965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).