2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile

C11H12N4O3 — CID 133497748

IUPAC2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile
SMILESCc1ccnc(N2CC(O)(CC#N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-8-2-5-13-10(9(8)15(17)18)14-6-11(16,7-14)3-4-12/h2,5,16H,3,6-7H2,1H3
InChIKeyYXWCZGSGCASSEM-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.76
Rot. Bonds3

About 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile (PubChem CID 133497748) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile
PubChem CID133497748
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile
SMILESCc1ccnc(N2CC(O)(CC#N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-8-2-5-13-10(9(8)15(17)18)14-6-11(16,7-14)3-4-12/h2,5,16H,3,6-7H2,1H3
InChIKeyYXWCZGSGCASSEM-UHFFFAOYSA-N
XLogP0.76
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.76
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

2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile
CID 82813244
2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
CID 133497795
2-(4-methyl-3-nitro-2-pyridinyl)-2,8-diazaspiro[5.5]undecane
CID 102850615
2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile
CID 133497714
4-methyl-3-nitro-2-pyrrol-1-ylpyridine
CID 14222918
3-[methyl-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
1-[[(4-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115629511
1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2,6-dione
CID 121223866
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 126823469
(4-methyl-3-nitro-2-pyridinyl)methanol
CID 119088266

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile (CID 133497748) is 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile is Cc1ccnc(N2CC(O)(CC#N)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile?
The InChIKey is YXWCZGSGCASSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8-2-5-13-10(9(8)15(17)18)14-6-11(16,7-14)3-4-12/h2,5,16H,3,6-7H2,1H3.
What are the key properties of 2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile has a molecular weight of 248.24 g/mol, XLogP of 0.76, 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-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).