methyl 2-(benzotriazol-1-yl)-3-iodobenzoate

C14H10IN3O2 — CID 122697713

IUPACmethyl 2-(benzotriazol-1-yl)-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1-n1nnc2ccccc21
InChIInChI=1S/C14H10IN3O2/c1-20-14(19)9-5-4-6-10(15)13(9)18-12-8-3-2-7-11(12)16-17-18/h2-8H,1H3
InChIKeyXXFGUGBVFWKEHL-UHFFFAOYSA-N
MW379.16 g/mol
LogP2.81
Rot. Bonds2

About methyl 2-(benzotriazol-1-yl)-3-iodobenzoate

methyl 2-(benzotriazol-1-yl)-3-iodobenzoate (PubChem CID 122697713) has the molecular formula C14H10IN3O2 and a molecular weight of 379.16 g/mol. Its IUPAC name is methyl 2-(benzotriazol-1-yl)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(benzotriazol-1-yl)-3-iodobenzoate
PubChem CID122697713
Molecular FormulaC14H10IN3O2
Molecular Weight379.16 g/mol
Exact Mass378.98
IUPAC Namemethyl 2-(benzotriazol-1-yl)-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1-n1nnc2ccccc21
InChIInChI=1S/C14H10IN3O2/c1-20-14(19)9-5-4-6-10(15)13(9)18-12-8-3-2-7-11(12)16-17-18/h2-8H,1H3
InChIKeyXXFGUGBVFWKEHL-UHFFFAOYSA-N
XLogP2.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate
CID 171466328
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
methyl 3-iodo-2-(trifluoromethyl)benzoate
CID 91882314
methyl 6-(benzotriazole-1-carbonyl)pyridine-2-carboxylate
CID 121304473
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol
CID 167223019
ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate
CID 11043346
1-(2-methoxyphenyl)benzotriazole
CID 53415460
ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
CID 1499204

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzotriazol-1-yl)-3-iodobenzoate?
The IUPAC name of methyl 2-(benzotriazol-1-yl)-3-iodobenzoate (CID 122697713) is methyl 2-(benzotriazol-1-yl)-3-iodobenzoate.
What is the SMILES notation for methyl 2-(benzotriazol-1-yl)-3-iodobenzoate?
The canonical SMILES for methyl 2-(benzotriazol-1-yl)-3-iodobenzoate is COC(=O)c1cccc(I)c1-n1nnc2ccccc21.
What is the InChIKey of methyl 2-(benzotriazol-1-yl)-3-iodobenzoate?
The InChIKey is XXFGUGBVFWKEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O2/c1-20-14(19)9-5-4-6-10(15)13(9)18-12-8-3-2-7-11(12)16-17-18/h2-8H,1H3.
What are the key properties of methyl 2-(benzotriazol-1-yl)-3-iodobenzoate?
methyl 2-(benzotriazol-1-yl)-3-iodobenzoate has a molecular weight of 379.16 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzotriazol-1-yl)-3-iodobenzoate is sourced from PubChem (CID 122697713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).