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

C16H11ClN4O4 — CID 122252326

IUPAC2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C16H11ClN4O4/c17-13-2-1-11(6-14(13)21(23)24)16(22)20-8-12(9-20)25-15-5-10(7-18)3-4-19-15/h1-6,12H,8-9H2
InChIKeyQQIIORIWBYZABW-UHFFFAOYSA-N
MW358.74 g/mol
LogP2.42
Rot. Bonds4

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

2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 122252326) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID122252326
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C16H11ClN4O4/c17-13-2-1-11(6-14(13)21(23)24)16(22)20-8-12(9-20)25-15-5-10(7-18)3-4-19-15/h1-6,12H,8-9H2
InChIKeyQQIIORIWBYZABW-UHFFFAOYSA-N
XLogP2.42
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 52.42
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-4-carbonitrile
CID 122252323
2-[1-(4-bromobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252310
methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate
CID 122252236
2-[1-(4-ethoxybenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252291
2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252515
2-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252256
2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249126
2-[1-(3-phenyl-2,1-benzoxazole-5-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252500
2-[1-(5-methyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252429
2-[1-(2,4-difluorobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252403
3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile
CID 122251461
2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 122516236

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile (CID 122252326) is 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile is N#Cc1ccnc(OC2CN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2)c1.
What is the InChIKey of 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is QQIIORIWBYZABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c17-13-2-1-11(6-14(13)21(23)24)16(22)20-8-12(9-20)25-15-5-10(7-18)3-4-19-15/h1-6,12H,8-9H2.
What are the key properties of 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile?
2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 358.74 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 122252326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).