tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile

C19H27N3O5 — CID 174965302

IUPACtert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
SMILESCC(C)(C)OC=O.N#Cc1c(OCCC2CCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3.C5H10O2/c15-10-12-13(17(18)19)2-1-3-14(12)20-9-6-11-4-7-16-8-5-11;1-5(2,3)7-4-6/h1-3,11,16H,4-9H2;4H,1-3H3
InChIKeyPNBZITVTORRNKY-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile

tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile (PubChem CID 174965302) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile.

Molecular Properties

Compound Nametert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
PubChem CID174965302
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
SMILESCC(C)(C)OC=O.N#Cc1c(OCCC2CCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3.C5H10O2/c15-10-12-13(17(18)19)2-1-3-14(12)20-9-6-11-4-7-16-8-5-11;1-5(2,3)7-4-6/h1-3,11,16H,4-9H2;4H,1-3H3
InChIKeyPNBZITVTORRNKY-UHFFFAOYSA-N
XLogP3.19
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
tert-butyl formate;3-nitro-4-(piperidin-4-ylmethoxy)pyridine
CID 175294004
2-hexoxy-6-nitrobenzonitrile
CID 125468963
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
CID 107499870
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl formate;4-[(4-fluorophenoxy)methyl]piperidine
CID 175274802
4-[2-(2-ethoxyphenoxy)ethyl]piperidine;hydrochloride
CID 56830114

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile?
The IUPAC name of tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile (CID 174965302) is tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile.
What is the SMILES notation for tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile?
The canonical SMILES for tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile is CC(C)(C)OC=O.N#Cc1c(OCCC2CCNCC2)cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile?
The InChIKey is PNBZITVTORRNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.C5H10O2/c15-10-12-13(17(18)19)2-1-3-14(12)20-9-6-11-4-7-16-8-5-11;1-5(2,3)7-4-6/h1-3,11,16H,4-9H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile?
tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile has a molecular weight of 377.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile is sourced from PubChem (CID 174965302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).