4-(5-chloro-2-nitrophenoxy)benzoic acid

C13H8ClNO5 — CID 62306362

IUPAC4-(5-chloro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8ClNO5/c14-9-3-6-11(15(18)19)12(7-9)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
InChIKeySGJXXVTYALBPEJ-UHFFFAOYSA-N
MW293.66 g/mol
LogP3.74
Rot. Bonds4

About 4-(5-chloro-2-nitrophenoxy)benzoic acid

4-(5-chloro-2-nitrophenoxy)benzoic acid (PubChem CID 62306362) has the molecular formula C13H8ClNO5 and a molecular weight of 293.66 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenoxy)benzoic acid
PubChem CID62306362
Molecular FormulaC13H8ClNO5
Molecular Weight293.66 g/mol
Exact Mass293.01
IUPAC Name4-(5-chloro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8ClNO5/c14-9-3-6-11(15(18)19)12(7-9)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
InChIKeySGJXXVTYALBPEJ-UHFFFAOYSA-N
XLogP3.74
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.66
LogP ≤ 53.74
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-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746
3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid
CID 66102449
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenoxy)benzoic acid?
The IUPAC name of 4-(5-chloro-2-nitrophenoxy)benzoic acid (CID 62306362) is 4-(5-chloro-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-(5-chloro-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-(5-chloro-2-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(5-chloro-2-nitrophenoxy)benzoic acid?
The InChIKey is SGJXXVTYALBPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO5/c14-9-3-6-11(15(18)19)12(7-9)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17).
What are the key properties of 4-(5-chloro-2-nitrophenoxy)benzoic acid?
4-(5-chloro-2-nitrophenoxy)benzoic acid has a molecular weight of 293.66 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 62306362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).