2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid

C12H14INO4 — CID 82995938

IUPAC2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid
SMILESCC(Oc1ccc(I)cc1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H14INO4/c1-7(11(15)14(2)3)18-10-5-4-8(13)6-9(10)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyVHWZXZLWLCHBPQ-UHFFFAOYSA-N
MW363.15 g/mol
LogP1.84
Rot. Bonds4

About 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid

2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid (PubChem CID 82995938) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid
PubChem CID82995938
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Name2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid
SMILESCC(Oc1ccc(I)cc1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H14INO4/c1-7(11(15)14(2)3)18-10-5-4-8(13)6-9(10)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyVHWZXZLWLCHBPQ-UHFFFAOYSA-N
XLogP1.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61379027
2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107076929
methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate
CID 106955681
4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43379835
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
2-(4-iodo-2-methylphenoxy)propanoic acid
CID 152974342
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43471727
5-iodo-2-propoxybenzoic acid
CID 10804556
2-[2-[(Z)-but-2-en-2-yl]phenoxy]-N,N-dimethylpropanamide
CID 173339898
2-(dimethylamino)-5-iodobenzoic acid
CID 66696571

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid?
The IUPAC name of 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid (CID 82995938) is 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid?
The canonical SMILES for 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid is CC(Oc1ccc(I)cc1C(=O)O)C(=O)N(C)C.
What is the InChIKey of 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid?
The InChIKey is VHWZXZLWLCHBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4/c1-7(11(15)14(2)3)18-10-5-4-8(13)6-9(10)12(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid?
2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid has a molecular weight of 363.15 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid is sourced from PubChem (CID 82995938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).