[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone

C15H13ClN4O4 — CID 172882511

IUPAC[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CC(COc2cncc(Cl)n2)C1
InChIInChI=1S/C15H13ClN4O4/c16-13-5-17-6-14(18-13)24-9-10-7-19(8-10)15(21)11-2-1-3-12(4-11)20(22)23/h1-6,10H,7-9H2
InChIKeyNZPLJICJWQJXQB-UHFFFAOYSA-N
MW348.75 g/mol
LogP2.19
Rot. Bonds5

About [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone

[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 172882511) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID172882511
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CC(COc2cncc(Cl)n2)C1
InChIInChI=1S/C15H13ClN4O4/c16-13-5-17-6-14(18-13)24-9-10-7-19(8-10)15(21)11-2-1-3-12(4-11)20(22)23/h1-6,10H,7-9H2
InChIKeyNZPLJICJWQJXQB-UHFFFAOYSA-N
XLogP2.19
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 52.19
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

[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 172882505
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90637364
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 171998783
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 122256214
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
3-[(6-chloropyrazin-2-yl)oxymethyl]-N-(oxolan-2-ylmethyl)azetidine-1-carboxamide
CID 172905081

Frequently Asked Questions

What is the IUPAC name of [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone (CID 172882511) is [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CC(COc2cncc(Cl)n2)C1.
What is the InChIKey of [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is NZPLJICJWQJXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c16-13-5-17-6-14(18-13)24-9-10-7-19(8-10)15(21)11-2-1-3-12(4-11)20(22)23/h1-6,10H,7-9H2.
What are the key properties of [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone?
[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 348.75 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 172882511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).