2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile

C19H19N3O3 — CID 24651458

IUPAC2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O3/c20-13-16-12-17(22(24)25)6-7-18(16)21-10-8-15(9-11-21)19(23)14-4-2-1-3-5-14/h1-7,12,15,19,23H,8-11H2
InChIKeyOFPZANNQJQLKBB-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile

2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile (PubChem CID 24651458) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
PubChem CID24651458
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O3/c20-13-16-12-17(22(24)25)6-7-18(16)21-10-8-15(9-11-21)19(23)14-4-2-1-3-5-14/h1-7,12,15,19,23H,8-11H2
InChIKeyOFPZANNQJQLKBB-UHFFFAOYSA-N
XLogP3.42
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-chloro-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]benzonitrile
CID 133299526
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
1-(2-cyano-4-nitrophenyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18095867
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile (CID 24651458) is 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile?
The InChIKey is OFPZANNQJQLKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c20-13-16-12-17(22(24)25)6-7-18(16)21-10-8-15(9-11-21)19(23)14-4-2-1-3-5-14/h1-7,12,15,19,23H,8-11H2.
What are the key properties of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile?
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 24651458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).