2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid

C14H10INO5 — CID 104825148

IUPAC2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(COc2cccc(I)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10INO5/c15-10-4-2-5-11(7-10)21-8-9-3-1-6-12(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyPSNQVJHRWDOQOX-UHFFFAOYSA-N
MW399.14 g/mol
LogP3.48
Rot. Bonds5

About 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid

2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid (PubChem CID 104825148) has the molecular formula C14H10INO5 and a molecular weight of 399.14 g/mol. Its IUPAC name is 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
PubChem CID104825148
Molecular FormulaC14H10INO5
Molecular Weight399.14 g/mol
Exact Mass398.96
IUPAC Name2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(COc2cccc(I)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10INO5/c15-10-4-2-5-11(7-10)21-8-9-3-1-6-12(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyPSNQVJHRWDOQOX-UHFFFAOYSA-N
XLogP3.48
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 53.48
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

2-[2-[(3-iodophenoxy)methyl]phenyl]acetic acid
CID 113314320
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
CID 43509189
1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
CID 115558023
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid
CID 104825177
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[(3-iodophenoxy)methyl]benzohydrazide
CID 63576085
[2-nitro-6-(phenoxymethyl)phenyl]hydrazine
CID 107353309
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid (CID 104825148) is 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid is O=C(O)c1c(COc2cccc(I)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid?
The InChIKey is PSNQVJHRWDOQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO5/c15-10-4-2-5-11(7-10)21-8-9-3-1-6-12(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid?
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid has a molecular weight of 399.14 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).