2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid

C14H10INO5 — CID 66093093

IUPAC2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H10INO5/c1-8-3-2-4-10(14(17)18)13(8)21-12-6-5-9(16(19)20)7-11(12)15/h2-7H,1H3,(H,17,18)
InChIKeyQKXHEHLAMKAHQY-UHFFFAOYSA-N
MW399.14 g/mol
LogP4.00
Rot. Bonds4

About 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid

2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid (PubChem CID 66093093) has the molecular formula C14H10INO5 and a molecular weight of 399.14 g/mol. Its IUPAC name is 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid
PubChem CID66093093
Molecular FormulaC14H10INO5
Molecular Weight399.14 g/mol
Exact Mass398.96
IUPAC Name2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H10INO5/c1-8-3-2-4-10(14(17)18)13(8)21-12-6-5-9(16(19)20)7-11(12)15/h2-7H,1H3,(H,17,18)
InChIKeyQKXHEHLAMKAHQY-UHFFFAOYSA-N
XLogP4.00
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66093715
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2-[3-(2-iodo-4-nitrophenoxy)phenyl]acetic acid
CID 66093714
2-iodo-5-nitrobenzoic acid
CID 3848745
2-(2-chloro-5-nitrophenoxy)-3-methylbenzenecarboximidamide
CID 107110702
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid?
The IUPAC name of 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid (CID 66093093) is 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid?
The canonical SMILES for 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Oc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid?
The InChIKey is QKXHEHLAMKAHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO5/c1-8-3-2-4-10(14(17)18)13(8)21-12-6-5-9(16(19)20)7-11(12)15/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid?
2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid has a molecular weight of 399.14 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 66093093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).