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

C14H10ClNO5 — CID 61395960

IUPAC4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc(Oc2cc(Cl)ccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO5/c1-8-2-5-12(11(6-8)16(19)20)21-13-7-9(15)3-4-10(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyZHUXSJCTSUFIEH-UHFFFAOYSA-N
MW307.69 g/mol
LogP4.05
Rot. Bonds4

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

4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid (PubChem CID 61395960) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
PubChem CID61395960
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc(Oc2cc(Cl)ccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO5/c1-8-2-5-12(11(6-8)16(19)20)21-13-7-9(15)3-4-10(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyZHUXSJCTSUFIEH-UHFFFAOYSA-N
XLogP4.05
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 54.05
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-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
CID 64855000

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid?
The IUPAC name of 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid (CID 61395960) is 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid is Cc1ccc(Oc2cc(Cl)ccc2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid?
The InChIKey is ZHUXSJCTSUFIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-8-2-5-12(11(6-8)16(19)20)21-13-7-9(15)3-4-10(13)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid?
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid has a molecular weight of 307.69 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 61395960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).