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

C16H12N4O4 — CID 122249124

IUPAC2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1cccnc1OC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H12N4O4/c17-8-12-2-1-7-18-15(12)24-14-9-19(10-14)16(21)11-3-5-13(6-4-11)20(22)23/h1-7,14H,9-10H2
InChIKeyCPBJKPJKVGANMS-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.76
Rot. Bonds4

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

2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 122249124) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
PubChem CID122249124
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1cccnc1OC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H12N4O4/c17-8-12-2-1-7-18-15(12)24-14-9-19(10-14)16(21)11-3-5-13(6-4-11)20(22)23/h1-7,14H,9-10H2
InChIKeyCPBJKPJKVGANMS-UHFFFAOYSA-N
XLogP1.76
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.76
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-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249126
2-[1-(4-tert-butylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249089
2-[1-(6-oxo-1H-pyridine-3-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249005
2-[1-(thiophene-3-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249236
2-[1-(3,4-diethoxybenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249102
2-[1-[4-(imidazol-1-ylmethyl)benzoyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249016
2-[1-(2-methylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249084
2-[1-(furan-2-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249180
2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249181
ethyl 3-[(3-cyano-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 122249189
2-[1-(4-chlorobutanoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249080
2-[1-(2,5-dimethylfuran-3-carbonyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249209

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile (CID 122249124) is 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile is N#Cc1cccnc1OC1CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
The InChIKey is CPBJKPJKVGANMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c17-8-12-2-1-7-18-15(12)24-14-9-19(10-14)16(21)11-3-5-13(6-4-11)20(22)23/h1-7,14H,9-10H2.
What are the key properties of 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile?
2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 324.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 122249124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).