5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile

C17H21N3O4 — CID 133453092

IUPAC5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C17H21N3O4/c18-10-14-9-15(20(21)22)1-2-17(14)19-6-3-16(4-7-19)24-12-13-5-8-23-11-13/h1-2,9,13,16H,3-8,11-12H2
InChIKeyILQPHFZYRRKLDB-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.49
Rot. Bonds5

About 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile

5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile (PubChem CID 133453092) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
PubChem CID133453092
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C17H21N3O4/c18-10-14-9-15(20(21)22)1-2-17(14)19-6-3-16(4-7-19)24-12-13-5-8-23-11-13/h1-2,9,13,16H,3-8,11-12H2
InChIKeyILQPHFZYRRKLDB-UHFFFAOYSA-N
XLogP2.49
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453040
5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453110
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177
1-(3-methyl-2-nitrophenyl)-4-[[(3R)-oxolan-3-yl]methoxy]piperidine
CID 100641385
1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
CID 100641373
3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
CID 133453194
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453215
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133453307
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile (CID 133453092) is 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCC(OCC2CCOC2)CC1.
What is the InChIKey of 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The InChIKey is ILQPHFZYRRKLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c18-10-14-9-15(20(21)22)1-2-17(14)19-6-3-16(4-7-19)24-12-13-5-8-23-11-13/h1-2,9,13,16H,3-8,11-12H2.
What are the key properties of 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile has a molecular weight of 331.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133453092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).