2-iodooxy-3-prop-2-ynylbenzoic acid

C10H7IO3 — CID 174320150

IUPAC2-iodooxy-3-prop-2-ynylbenzoic acid
SMILESC#CCc1cccc(C(=O)O)c1OI
InChIInChI=1S/C10H7IO3/c1-2-4-7-5-3-6-8(10(12)13)9(7)14-11/h1,3,5-6H,4H2,(H,12,13)
InChIKeyZFXAEUOJSDXKSI-UHFFFAOYSA-N
MW302.07 g/mol
LogP2.29
Rot. Bonds3

About 2-iodooxy-3-prop-2-ynylbenzoic acid

2-iodooxy-3-prop-2-ynylbenzoic acid (PubChem CID 174320150) has the molecular formula C10H7IO3 and a molecular weight of 302.07 g/mol. Its IUPAC name is 2-iodooxy-3-prop-2-ynylbenzoic acid.

Molecular Properties

Compound Name2-iodooxy-3-prop-2-ynylbenzoic acid
PubChem CID174320150
Molecular FormulaC10H7IO3
Molecular Weight302.07 g/mol
Exact Mass301.94
IUPAC Name2-iodooxy-3-prop-2-ynylbenzoic acid
SMILESC#CCc1cccc(C(=O)O)c1OI
InChIInChI=1S/C10H7IO3/c1-2-4-7-5-3-6-8(10(12)13)9(7)14-11/h1,3,5-6H,4H2,(H,12,13)
InChIKeyZFXAEUOJSDXKSI-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetylcarbamoyl)-6-prop-2-ynylphenyl] hypoiodite
CID 174311035
lithium;hydride;3-iodo-2-iodooxybenzoic acid
CID 173171906
tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde
CID 173146210
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
CID 71368788
3-ethyl-2-sulfooxybenzoic acid
CID 175259291
5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
CID 88959445
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
CID 158385324
5-fluoro-1-iodooxynaphthalene-2-carboxylic acid
CID 174321414
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
3-bromo-2-[(2,3-dichlorophenyl)methoxy]benzoic acid
CID 107306555

Frequently Asked Questions

What is the IUPAC name of 2-iodooxy-3-prop-2-ynylbenzoic acid?
The IUPAC name of 2-iodooxy-3-prop-2-ynylbenzoic acid (CID 174320150) is 2-iodooxy-3-prop-2-ynylbenzoic acid.
What is the SMILES notation for 2-iodooxy-3-prop-2-ynylbenzoic acid?
The canonical SMILES for 2-iodooxy-3-prop-2-ynylbenzoic acid is C#CCc1cccc(C(=O)O)c1OI.
What is the InChIKey of 2-iodooxy-3-prop-2-ynylbenzoic acid?
The InChIKey is ZFXAEUOJSDXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IO3/c1-2-4-7-5-3-6-8(10(12)13)9(7)14-11/h1,3,5-6H,4H2,(H,12,13).
What are the key properties of 2-iodooxy-3-prop-2-ynylbenzoic acid?
2-iodooxy-3-prop-2-ynylbenzoic acid has a molecular weight of 302.07 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodooxy-3-prop-2-ynylbenzoic acid is sourced from PubChem (CID 174320150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).