(5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone

C15H11Cl2N3O4 — CID 122248331

IUPAC(5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC(Oc2ccc(Cl)cn2)C1
InChIInChI=1S/C15H11Cl2N3O4/c16-9-1-3-13(20(22)23)12(5-9)15(21)19-7-11(8-19)24-14-4-2-10(17)6-18-14/h1-6,11H,7-8H2
InChIKeyBVPOSEZTQBSKDW-UHFFFAOYSA-N
MW368.18 g/mol
LogP3.20
Rot. Bonds4

About (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone (PubChem CID 122248331) has the molecular formula C15H11Cl2N3O4 and a molecular weight of 368.18 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
PubChem CID122248331
Molecular FormulaC15H11Cl2N3O4
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Name(5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC(Oc2ccc(Cl)cn2)C1
InChIInChI=1S/C15H11Cl2N3O4/c16-9-1-3-13(20(22)23)12(5-9)15(21)19-7-11(8-19)24-14-4-2-10(17)6-18-14/h1-6,11H,7-8H2
InChIKeyBVPOSEZTQBSKDW-UHFFFAOYSA-N
XLogP3.20
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(2-methylphenyl)methanone
CID 122248288
[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122248430
(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026023
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
4-chloro-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]butan-1-one
CID 122248284
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(4-ethoxyphenyl)methanone
CID 122248298
5-[3-[(5-chloro-2-pyridinyl)oxy]azetidine-1-carbonyl]pyran-2-one
CID 122248419
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone (CID 122248331) is (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC(Oc2ccc(Cl)cn2)C1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone?
The InChIKey is BVPOSEZTQBSKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O4/c16-9-1-3-13(20(22)23)12(5-9)15(21)19-7-11(8-19)24-14-4-2-10(17)6-18-14/h1-6,11H,7-8H2.
What are the key properties of (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone has a molecular weight of 368.18 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122248331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).