1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone

C11H11ClN2O3 — CID 90327098

IUPAC1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
SMILESCC(=O)C1CN(c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11ClN2O3/c1-7(15)8-5-13(6-8)11-4-9(12)2-3-10(11)14(16)17/h2-4,8H,5-6H2,1H3
InChIKeyGFUUWPGPYYRKIW-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.27
Rot. Bonds3

About 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone

1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone (PubChem CID 90327098) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
PubChem CID90327098
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
SMILESCC(=O)C1CN(c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11ClN2O3/c1-7(15)8-5-13(6-8)11-4-9(12)2-3-10(11)14(16)17/h2-4,8H,5-6H2,1H3
InChIKeyGFUUWPGPYYRKIW-UHFFFAOYSA-N
XLogP2.27
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
5-(5-chloro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471898
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
CID 122064571
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol
CID 113316455
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone?
The IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone (CID 90327098) is 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone?
The canonical SMILES for 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone is CC(=O)C1CN(c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone?
The InChIKey is GFUUWPGPYYRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-7(15)8-5-13(6-8)11-4-9(12)2-3-10(11)14(16)17/h2-4,8H,5-6H2,1H3.
What are the key properties of 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone?
1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone has a molecular weight of 254.67 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone is sourced from PubChem (CID 90327098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).