1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile

C13H11F2N3O3 — CID 107122437

IUPAC1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H11F2N3O3/c14-9-4-10(12(15)11(5-9)18(20)21)13(19)17-3-1-2-8(6-16)7-17/h4-5,8H,1-3,7H2
InChIKeyGPSQNOWFFQUVNW-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.25
Rot. Bonds2

About 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile

1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile (PubChem CID 107122437) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
PubChem CID107122437
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H11F2N3O3/c14-9-4-10(12(15)11(5-9)18(20)21)13(19)17-3-1-2-8(6-16)7-17/h4-5,8H,1-3,7H2
InChIKeyGPSQNOWFFQUVNW-UHFFFAOYSA-N
XLogP2.25
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
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

[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
CID 110317049
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
(2-bromo-5-fluoro-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492338
(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 107122468
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 80660098
1-(5-fluoropyridine-2-carbonyl)piperidine-3-carbonitrile
CID 104638536

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile?
The IUPAC name of 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile (CID 107122437) is 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile.
What is the SMILES notation for 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile?
The canonical SMILES for 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile is N#CC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1.
What is the InChIKey of 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile?
The InChIKey is GPSQNOWFFQUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c14-9-4-10(12(15)11(5-9)18(20)21)13(19)17-3-1-2-8(6-16)7-17/h4-5,8H,1-3,7H2.
What are the key properties of 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile?
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile has a molecular weight of 295.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile is sourced from PubChem (CID 107122437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).