(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone

C12H14FN3O4 — CID 62186321

IUPAC(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCCC(O)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O4/c13-9-5-11(16(19)20)8(4-10(9)14)12(18)15-3-1-2-7(17)6-15/h4-5,7,17H,1-3,6,14H2
InChIKeyHEYQDPHUBBOTAI-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.91
Rot. Bonds2

About (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone

(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 62186321) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
PubChem CID62186321
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCCC(O)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O4/c13-9-5-11(16(19)20)8(4-10(9)14)12(18)15-3-1-2-7(17)6-15/h4-5,7,17H,1-3,6,14H2
InChIKeyHEYQDPHUBBOTAI-UHFFFAOYSA-N
XLogP0.91
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
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

(4-fluoro-5-hydrazinyl-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62249885
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62152121
(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62153182
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692
4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione
CID 66061269
(5-amino-4-fluoro-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159896
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62247895
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid
CID 107214958

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone (CID 62186321) is (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone is Nc1cc(C(=O)N2CCCC(O)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is HEYQDPHUBBOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-9-5-11(16(19)20)8(4-10(9)14)12(18)15-3-1-2-7(17)6-15/h4-5,7,17H,1-3,6,14H2.
What are the key properties of (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone?
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 283.26 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 62186321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).