2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile

C16H14N4O3 — CID 133497858

IUPAC2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)C1
InChIInChI=1S/C16H14N4O3/c17-9-8-16(21)10-19(11-16)14-7-6-13(20(22)23)15(18-14)12-4-2-1-3-5-12/h1-7,21H,8,10-11H2
InChIKeyFLOPGMUHDBTSQD-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.12
Rot. Bonds4

About 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile (PubChem CID 133497858) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile
PubChem CID133497858
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)C1
InChIInChI=1S/C16H14N4O3/c17-9-8-16(21)10-19(11-16)14-7-6-13(20(22)23)15(18-14)12-4-2-1-3-5-12/h1-7,21H,8,10-11H2
InChIKeyFLOPGMUHDBTSQD-UHFFFAOYSA-N
XLogP2.12
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile (CID 133497858) is 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile is N#CCC1(O)CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)C1.
What is the InChIKey of 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile?
The InChIKey is FLOPGMUHDBTSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-9-8-16(21)10-19(11-16)14-7-6-13(20(22)23)15(18-14)12-4-2-1-3-5-12/h1-7,21H,8,10-11H2.
What are the key properties of 2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-(5-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile has a molecular weight of 310.31 g/mol, XLogP of 2.12, 4 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-nitro-6-phenyl-2-pyridinyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).