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

C14H10ClNO5 — CID 63991598

IUPAC2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H10ClNO5/c1-8-2-4-10(14(17)18)12(6-8)21-13-7-9(16(19)20)3-5-11(13)15/h2-7H,1H3,(H,17,18)
InChIKeyJKPYIHNNSDGTGL-UHFFFAOYSA-N
MW307.69 g/mol
LogP4.05
Rot. Bonds4

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

2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid (PubChem CID 63991598) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
PubChem CID63991598
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H10ClNO5/c1-8-2-4-10(14(17)18)12(6-8)21-13-7-9(16(19)20)3-5-11(13)15/h2-7H,1H3,(H,17,18)
InChIKeyJKPYIHNNSDGTGL-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'}

Analyze 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
CID 64855000
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
4-(2-chloro-5-nitrophenoxy)pyridine-3-carboxylic acid
CID 81225444
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
1-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
2-(2-chloro-5-methylphenoxy)-5-nitrobenzenesulfonamide
CID 4851626
CID 161054765
CID 161054765
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-(2-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 63092790

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid (CID 63991598) is 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid?
The InChIKey is JKPYIHNNSDGTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-8-2-4-10(14(17)18)12(6-8)21-13-7-9(16(19)20)3-5-11(13)15/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid?
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic 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 2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid is sourced from PubChem (CID 63991598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).