(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H14FN3O4 — CID 107123072

IUPAC(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCCC1CO
InChIInChI=1S/C12H14FN3O4/c13-8-3-4-9(16(19)20)11(14)10(8)12(18)15-5-1-2-7(15)6-17/h3-4,7,17H,1-2,5-6,14H2
InChIKeyFYXHSSOMJLJTRB-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.91
Rot. Bonds3

About (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107123072) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107123072
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCCC1CO
InChIInChI=1S/C12H14FN3O4/c13-8-3-4-9(16(19)20)11(14)10(8)12(18)15-5-1-2-7(15)6-17/h3-4,7,17H,1-2,5-6,14H2
InChIKeyFYXHSSOMJLJTRB-UHFFFAOYSA-N
XLogP0.91
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 50.91
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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Related Compounds

(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084
(2-amino-6-fluoro-3-nitrophenyl)-piperidin-1-ylmethanone
CID 107122901
(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79772878
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
(2,6-difluoro-3-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 82815937
(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637891
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107122860
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107123072) is (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCCC1CO.
What is the InChIKey of (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FYXHSSOMJLJTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-8-3-4-9(16(19)20)11(14)10(8)12(18)15-5-1-2-7(15)6-17/h3-4,7,17H,1-2,5-6,14H2.
What are the key properties of (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 283.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107123072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).