5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid

C14H10ClNO5 — CID 18336652

IUPAC5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C14H10ClNO5/c1-8-2-5-13(11(15)6-8)21-9-3-4-12(16(19)20)10(7-9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyOBRYDZRGFZRWCZ-UHFFFAOYSA-N
MW307.69 g/mol
LogP4.05
Rot. Bonds4

About 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid

5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid (PubChem CID 18336652) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
PubChem CID18336652
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C14H10ClNO5/c1-8-2-5-13(11(15)6-8)21-9-3-4-12(16(19)20)10(7-9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyOBRYDZRGFZRWCZ-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

5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
CID 173313725
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone
CID 104529848
[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone
CID 5164239

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid?
The IUPAC name of 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid (CID 18336652) is 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid?
The canonical SMILES for 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid is Cc1ccc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid?
The InChIKey is OBRYDZRGFZRWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-8-2-5-13(11(15)6-8)21-9-3-4-12(16(19)20)10(7-9)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid?
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic 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 5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 18336652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).