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

C14H10ClNO6 — CID 14489875

IUPAC2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO6/c1-21-9-3-4-10(14(17)18)12(7-9)22-13-6-8(15)2-5-11(13)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyFDFIQIPKJMHYQH-UHFFFAOYSA-N
MW323.69 g/mol
LogP3.75
Rot. Bonds5

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

2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid (PubChem CID 14489875) has the molecular formula C14H10ClNO6 and a molecular weight of 323.69 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
PubChem CID14489875
Molecular FormulaC14H10ClNO6
Molecular Weight323.69 g/mol
Exact Mass323.02
IUPAC Name2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO6/c1-21-9-3-4-10(14(17)18)12(7-9)22-13-6-8(15)2-5-11(13)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyFDFIQIPKJMHYQH-UHFFFAOYSA-N
XLogP3.75
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 53.75
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

4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
2-(2,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309612
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 103080460
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
4-methoxy-2-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 61395996
2-(3,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309181
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
5-(5-methoxy-2-nitrophenoxy)furan-2-carboxylic acid
CID 102702579

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid?
The IUPAC name of 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid (CID 14489875) is 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid?
The canonical SMILES for 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Oc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid?
The InChIKey is FDFIQIPKJMHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO6/c1-21-9-3-4-10(14(17)18)12(7-9)22-13-6-8(15)2-5-11(13)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid?
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid has a molecular weight of 323.69 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid is sourced from PubChem (CID 14489875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).