3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid

C14H10ClNO5 — CID 63090546

IUPAC3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1cccc(Oc2ccc(C(=O)O)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c1-8-3-2-4-12(13(8)16(19)20)21-11-6-5-9(14(17)18)7-10(11)15/h2-7H,1H3,(H,17,18)
InChIKeyWGLCZHCHSDGHHP-UHFFFAOYSA-N
MW307.69 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid

3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid (PubChem CID 63090546) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
PubChem CID63090546
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1cccc(Oc2ccc(C(=O)O)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c1-8-3-2-4-12(13(8)16(19)20)21-11-6-5-9(14(17)18)7-10(11)15/h2-7H,1H3,(H,17,18)
InChIKeyWGLCZHCHSDGHHP-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

1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
CID 81152391
3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid
CID 115541000
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
CID 162325333
CID 162325333
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
CID 104839490
3,5-dichloro-6-(3-methyl-2-nitrophenoxy)pyridin-2-amine
CID 102760816

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid (CID 63090546) is 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid is Cc1cccc(Oc2ccc(C(=O)O)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid?
The InChIKey is WGLCZHCHSDGHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-8-3-2-4-12(13(8)16(19)20)21-11-6-5-9(14(17)18)7-10(11)15/h2-7H,1H3,(H,17,18).
What are the key properties of 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid?
3-chloro-4-(3-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 3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 63090546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).