2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

C12H12ClFN2O5 — CID 102658065

IUPAC2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12ClFN2O5/c1-12(21-4-11(17)18)5-15(6-12)9-3-8(14)7(13)2-10(9)16(19)20/h2-3H,4-6H2,1H3,(H,17,18)
InChIKeyNAQNVZDBNXQXOH-UHFFFAOYSA-N
MW318.69 g/mol
LogP2.07
Rot. Bonds5

About 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658065) has the molecular formula C12H12ClFN2O5 and a molecular weight of 318.69 g/mol. Its IUPAC name is 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658065
Molecular FormulaC12H12ClFN2O5
Molecular Weight318.69 g/mol
Exact Mass318.04
IUPAC Name2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12ClFN2O5/c1-12(21-4-11(17)18)5-15(6-12)9-3-8(14)7(13)2-10(9)16(19)20/h2-3H,4-6H2,1H3,(H,17,18)
InChIKeyNAQNVZDBNXQXOH-UHFFFAOYSA-N
XLogP2.07
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097
2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
CID 102658018
2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657949
[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779331
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657893
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658065) is 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is NAQNVZDBNXQXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O5/c1-12(21-4-11(17)18)5-15(6-12)9-3-8(14)7(13)2-10(9)16(19)20/h2-3H,4-6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 318.69 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).