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

C13H8ClNO5 — CID 62944604

IUPAC2-chloro-4-(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C13H8ClNO5/c14-12-7-10(5-6-11(12)13(16)17)20-9-3-1-8(2-4-9)15(18)19/h1-7H,(H,16,17)
InChIKeyJARVTTSWUKYTNJ-UHFFFAOYSA-N
MW293.66 g/mol
LogP3.74
Rot. Bonds4

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

2-chloro-4-(4-nitrophenoxy)benzoic acid (PubChem CID 62944604) has the molecular formula C13H8ClNO5 and a molecular weight of 293.66 g/mol. Its IUPAC name is 2-chloro-4-(4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4-nitrophenoxy)benzoic acid
PubChem CID62944604
Molecular FormulaC13H8ClNO5
Molecular Weight293.66 g/mol
Exact Mass293.01
IUPAC Name2-chloro-4-(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C13H8ClNO5/c14-12-7-10(5-6-11(12)13(16)17)20-9-3-1-8(2-4-9)15(18)19/h1-7H,(H,16,17)
InChIKeyJARVTTSWUKYTNJ-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

potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-hydroxy-5-(4-nitrophenoxy)benzoic acid
CID 21492504
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
2-chloro-4-(3,5-dimethoxyphenoxy)benzoic acid
CID 62946260
2-chloro-4-(4-chloro-3-fluorophenoxy)benzoic acid
CID 82726948
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-(4-nitrophenoxy)benzoic acid
CID 139059188
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-nitrophenoxy)benzoic acid?
The IUPAC name of 2-chloro-4-(4-nitrophenoxy)benzoic acid (CID 62944604) is 2-chloro-4-(4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-chloro-4-(4-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-chloro-4-(4-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-nitrophenoxy)benzoic acid?
The InChIKey is JARVTTSWUKYTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO5/c14-12-7-10(5-6-11(12)13(16)17)20-9-3-1-8(2-4-9)15(18)19/h1-7H,(H,16,17).
What are the key properties of 2-chloro-4-(4-nitrophenoxy)benzoic acid?
2-chloro-4-(4-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 2-chloro-4-(4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 62944604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).