2-(4-chloro-2-nitrophenoxy)acetic acid

C8H6ClNO5 — CID 715650

IUPAC2-(4-chloro-2-nitrophenoxy)acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO5/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKeyJYCUJLCLZHPKMS-UHFFFAOYSA-N
MW231.59 g/mol
LogP1.71
Rot. Bonds4

About 2-(4-chloro-2-nitrophenoxy)acetic acid

2-(4-chloro-2-nitrophenoxy)acetic acid (PubChem CID 715650) has the molecular formula C8H6ClNO5 and a molecular weight of 231.59 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)acetic acid
PubChem CID715650
Molecular FormulaC8H6ClNO5
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Name2-(4-chloro-2-nitrophenoxy)acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO5/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKeyJYCUJLCLZHPKMS-UHFFFAOYSA-N
XLogP1.71
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150
1-(4-bromophenyl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 7991185
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531
2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7991131
2-(4-chloro-2-nitrophenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7991036
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)acetic acid?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)acetic acid (CID 715650) is 2-(4-chloro-2-nitrophenoxy)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)acetic acid?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)acetic acid is O=C(O)COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)acetic acid?
The InChIKey is JYCUJLCLZHPKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(4-chloro-2-nitrophenoxy)acetic acid?
2-(4-chloro-2-nitrophenoxy)acetic acid has a molecular weight of 231.59 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)acetic acid is sourced from PubChem (CID 715650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).