3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile

C17H22N4O3 — CID 126837812

IUPAC3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCC(CN3CCC(O)C3)C2)c1
InChIInChI=1S/C17H22N4O3/c18-9-13-3-4-16(21(23)24)17(8-13)20-6-1-2-14(11-20)10-19-7-5-15(22)12-19/h3-4,8,14-15,22H,1-2,5-7,10-12H2
InChIKeyGOEIRRKBICASQB-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.75
Rot. Bonds4

About 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile

3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile (PubChem CID 126837812) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile
PubChem CID126837812
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCC(CN3CCC(O)C3)C2)c1
InChIInChI=1S/C17H22N4O3/c18-9-13-3-4-16(21(23)24)17(8-13)20-6-1-2-14(11-20)10-19-7-5-15(22)12-19/h3-4,8,14-15,22H,1-2,5-7,10-12H2
InChIKeyGOEIRRKBICASQB-UHFFFAOYSA-N
XLogP1.75
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
2-[4-(5-cyano-2-nitrophenyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133478487
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile (CID 126837812) is 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCCC(CN3CCC(O)C3)C2)c1.
What is the InChIKey of 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile?
The InChIKey is GOEIRRKBICASQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c18-9-13-3-4-16(21(23)24)17(8-13)20-6-1-2-14(11-20)10-19-7-5-15(22)12-19/h3-4,8,14-15,22H,1-2,5-7,10-12H2.
What are the key properties of 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile?
3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile has a molecular weight of 330.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 126837812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).