2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile

C13H13N3O3 — CID 62662736

IUPAC2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(C=O)CC1
InChIInChI=1S/C13H13N3O3/c14-8-11-7-12(16(18)19)1-2-13(11)15-5-3-10(9-17)4-6-15/h1-2,7,9-10H,3-6H2
InChIKeyPNASCCCLMTZTJG-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.88
Rot. Bonds3

About 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile

2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile (PubChem CID 62662736) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
PubChem CID62662736
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(C=O)CC1
InChIInChI=1S/C13H13N3O3/c14-8-11-7-12(16(18)19)1-2-13(11)15-5-3-10(9-17)4-6-15/h1-2,7,9-10H,3-6H2
InChIKeyPNASCCCLMTZTJG-UHFFFAOYSA-N
XLogP1.88
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile (CID 62662736) is 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCC(C=O)CC1.
What is the InChIKey of 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile?
The InChIKey is PNASCCCLMTZTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-8-11-7-12(16(18)19)1-2-13(11)15-5-3-10(9-17)4-6-15/h1-2,7,9-10H,3-6H2.
What are the key properties of 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile?
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile has a molecular weight of 259.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 62662736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).