2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile

C17H14N4O4 — CID 122252323

IUPAC2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1ccc(C(=O)N2CC(Oc3cc(C#N)ccn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-11-2-3-13(7-15(11)21(23)24)17(22)20-9-14(10-20)25-16-6-12(8-18)4-5-19-16/h2-7,14H,9-10H2,1H3
InChIKeyHJXBCYCZYXRGPR-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.07
Rot. Bonds4

About 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile

2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 122252323) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID122252323
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1ccc(C(=O)N2CC(Oc3cc(C#N)ccn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-11-2-3-13(7-15(11)21(23)24)17(22)20-9-14(10-20)25-16-6-12(8-18)4-5-19-16/h2-7,14H,9-10H2,1H3
InChIKeyHJXBCYCZYXRGPR-UHFFFAOYSA-N
XLogP2.07
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
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-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252326
2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249126
methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate
CID 122252236
2-[1-(4-bromobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252310
2-[1-(4-ethoxybenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252291
(4-methyl-3-nitrophenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247534
2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252515
2-[1-(5-methyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252429
2-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252256
2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252525
2-[1-(1-methyl-6-oxopyridazine-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252219
2-[1-(3-phenyl-2,1-benzoxazole-5-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252500

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile (CID 122252323) is 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile is Cc1ccc(C(=O)N2CC(Oc3cc(C#N)ccn3)C2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is HJXBCYCZYXRGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-2-3-13(7-15(11)21(23)24)17(22)20-9-14(10-20)25-16-6-12(8-18)4-5-19-16/h2-7,14H,9-10H2,1H3.
What are the key properties of 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 338.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 122252323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).