2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile

C14H12N4O3 — CID 133497714

IUPAC2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ccc([N+](=O)[O-])c3cccnc23)C1
InChIInChI=1S/C14H12N4O3/c15-6-5-14(19)8-17(9-14)12-4-3-11(18(20)21)10-2-1-7-16-13(10)12/h1-4,7,19H,5,8-9H2
InChIKeyCBLXEGLLSTWSLG-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.61
Rot. Bonds3

About 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile (PubChem CID 133497714) has the molecular formula C14H12N4O3 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile
PubChem CID133497714
Molecular FormulaC14H12N4O3
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Name2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ccc([N+](=O)[O-])c3cccnc23)C1
InChIInChI=1S/C14H12N4O3/c15-6-5-14(19)8-17(9-14)12-4-3-11(18(20)21)10-2-1-7-16-13(10)12/h1-4,7,19H,5,8-9H2
InChIKeyCBLXEGLLSTWSLG-UHFFFAOYSA-N
XLogP1.61
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.61
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

5-nitro-8-piperidin-1-ylquinoline
CID 3124100
5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 46238560
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]phenol
CID 30746841
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
CID 66211256
4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 86802539
4-(5-nitroquinolin-8-yl)piperazin-2-one
CID 46850818
3-methyl-1-(8-nitroquinolin-5-yl)pyrrolidin-3-ol
CID 103357735
2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile
CID 133497748
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
CID 25332109
2-[1-(5-nitroquinolin-8-yl)piperidin-3-yl]oxyethanol
CID 133315227

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile (CID 133497714) is 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile is N#CCC1(O)CN(c2ccc([N+](=O)[O-])c3cccnc23)C1.
What is the InChIKey of 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile?
The InChIKey is CBLXEGLLSTWSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c15-6-5-14(19)8-17(9-14)12-4-3-11(18(20)21)10-2-1-7-16-13(10)12/h1-4,7,19H,5,8-9H2.
What are the key properties of 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile has a molecular weight of 284.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).