3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile

C12H13N3O3 — CID 112694726

IUPAC3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCC(O)C2)c1
InChIInChI=1S/C12H13N3O3/c13-7-9-3-4-11(15(17)18)12(6-9)14-5-1-2-10(16)8-14/h3-4,6,10,16H,1-2,5,8H2
InChIKeyUCTRAKREHFIQCF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds2

About 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile

3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile (PubChem CID 112694726) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
PubChem CID112694726
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCCC(O)C2)c1
InChIInChI=1S/C12H13N3O3/c13-7-9-3-4-11(15(17)18)12(6-9)14-5-1-2-10(16)8-14/h3-4,6,10,16H,1-2,5,8H2
InChIKeyUCTRAKREHFIQCF-UHFFFAOYSA-N
XLogP1.43
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile
CID 126837812
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 79018528
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile?
The IUPAC name of 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile (CID 112694726) is 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile?
The canonical SMILES for 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCCC(O)C2)c1.
What is the InChIKey of 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile?
The InChIKey is UCTRAKREHFIQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-7-9-3-4-11(15(17)18)12(6-9)14-5-1-2-10(16)8-14/h3-4,6,10,16H,1-2,5,8H2.
What are the key properties of 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile?
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile is sourced from PubChem (CID 112694726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).