(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone

C12H11F2N3O4 — CID 107122468

IUPAC(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(=NO)CC1
InChIInChI=1S/C12H11F2N3O4/c13-7-5-9(11(14)10(6-7)17(20)21)12(18)16-3-1-8(15-19)2-4-16/h5-6,19H,1-4H2
InChIKeyNUXVQNHFABASPG-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.94
Rot. Bonds2

About (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone

(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone (PubChem CID 107122468) has the molecular formula C12H11F2N3O4 and a molecular weight of 299.23 g/mol. Its IUPAC name is (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
PubChem CID107122468
Molecular FormulaC12H11F2N3O4
Molecular Weight299.23 g/mol
Exact Mass299.07
IUPAC Name(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(=NO)CC1
InChIInChI=1S/C12H11F2N3O4/c13-7-5-9(11(14)10(6-7)17(20)21)12(18)16-3-1-8(15-19)2-4-16/h5-6,19H,1-4H2
InChIKeyNUXVQNHFABASPG-UHFFFAOYSA-N
XLogP1.94
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
(4-hydroxyiminopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 24697162
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
(5-fluoro-2-hydroxyphenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 113281589
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
CID 107122437
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone?
The IUPAC name of (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone (CID 107122468) is (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone.
What is the SMILES notation for (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone?
The canonical SMILES for (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone is O=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(=NO)CC1.
What is the InChIKey of (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone?
The InChIKey is NUXVQNHFABASPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O4/c13-7-5-9(11(14)10(6-7)17(20)21)12(18)16-3-1-8(15-19)2-4-16/h5-6,19H,1-4H2.
What are the key properties of (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone?
(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone has a molecular weight of 299.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone is sourced from PubChem (CID 107122468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).