2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid

C12H8ClN3O5 — CID 175070127

IUPAC2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid
SMILESO=C(O)C(Oc1ncc([N+](=O)[O-])cn1)c1cccc(Cl)c1
InChIInChI=1S/C12H8ClN3O5/c13-8-3-1-2-7(4-8)10(11(17)18)21-12-14-5-9(6-15-12)16(19)20/h1-6,10H,(H,17,18)
InChIKeyZOGFTFLWYJFMCV-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.24
Rot. Bonds5

About 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid

2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid (PubChem CID 175070127) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid
PubChem CID175070127
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid
SMILESO=C(O)C(Oc1ncc([N+](=O)[O-])cn1)c1cccc(Cl)c1
InChIInChI=1S/C12H8ClN3O5/c13-8-3-1-2-7(4-8)10(11(17)18)21-12-14-5-9(6-15-12)16(19)20/h1-6,10H,(H,17,18)
InChIKeyZOGFTFLWYJFMCV-UHFFFAOYSA-N
XLogP2.24
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-(3-chlorophenoxy)-5-nitropyrimidine
CID 91903136
2-(3-chlorophenyl)-5-nitropyrimidine
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CID 78773557
(4-nitrophenyl) N-[(1S)-1-(3-chlorophenyl)ethyl]carbamate
CID 86718082
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
1-[1-(3-chlorophenyl)ethoxy]-2-fluoro-4-nitrobenzene
CID 174601704
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
CID 162248960

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid (CID 175070127) is 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid is O=C(O)C(Oc1ncc([N+](=O)[O-])cn1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid?
The InChIKey is ZOGFTFLWYJFMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c13-8-3-1-2-7(4-8)10(11(17)18)21-12-14-5-9(6-15-12)16(19)20/h1-6,10H,(H,17,18).
What are the key properties of 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid?
2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid has a molecular weight of 309.67 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(5-nitropyrimidin-2-yl)oxyacetic acid is sourced from PubChem (CID 175070127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).