5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one

C12H14FN3O3 — CID 107349177

IUPAC5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
SMILESO=C1CCC(NCc2cccc([N+](=O)[O-])c2F)CN1
InChIInChI=1S/C12H14FN3O3/c13-12-8(2-1-3-10(12)16(18)19)6-14-9-4-5-11(17)15-7-9/h1-3,9,14H,4-7H2,(H,15,17)
InChIKeySRTWBHBBFLQZRG-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.10
Rot. Bonds4

About 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one

5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one (PubChem CID 107349177) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one.

Molecular Properties

Compound Name5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
PubChem CID107349177
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
SMILESO=C1CCC(NCc2cccc([N+](=O)[O-])c2F)CN1
InChIInChI=1S/C12H14FN3O3/c13-12-8(2-1-3-10(12)16(18)19)6-14-9-4-5-11(17)15-7-9/h1-3,9,14H,4-7H2,(H,15,17)
InChIKeySRTWBHBBFLQZRG-UHFFFAOYSA-N
XLogP1.10
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
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

5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
CID 107349218
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
5-(naphthalen-1-ylmethylamino)piperidin-2-one
CID 63378732
4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
CID 106183585
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 107349256
5-[(2,4-dihydroxyphenyl)methylamino]piperidin-2-one
CID 63378589
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
2-[[(6-oxopiperidin-3-yl)amino]methyl]benzamide
CID 63663722
5-[(2-fluoro-4-methoxyphenyl)methylamino]piperidin-2-one
CID 102876412
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one?
The IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one (CID 107349177) is 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one.
What is the SMILES notation for 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one?
The canonical SMILES for 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one is O=C1CCC(NCc2cccc([N+](=O)[O-])c2F)CN1.
What is the InChIKey of 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one?
The InChIKey is SRTWBHBBFLQZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c13-12-8(2-1-3-10(12)16(18)19)6-14-9-4-5-11(17)15-7-9/h1-3,9,14H,4-7H2,(H,15,17).
What are the key properties of 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one?
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one has a molecular weight of 267.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one is sourced from PubChem (CID 107349177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).