[2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

C16H12IN5O3 — CID 30563396

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-n1cnnn1)Nc1cccc(I)c1
InChIInChI=1S/C16H12IN5O3/c17-11-4-3-5-12(8-11)19-15(23)9-25-16(24)13-6-1-2-7-14(13)22-10-18-20-21-22/h1-8,10H,9H2,(H,19,23)
InChIKeyCTHSIQUHNZMQIO-UHFFFAOYSA-N
MW449.21 g/mol
LogP2.06
Rot. Bonds5

About [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

[2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (PubChem CID 30563396) has the molecular formula C16H12IN5O3 and a molecular weight of 449.21 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
PubChem CID30563396
Molecular FormulaC16H12IN5O3
Molecular Weight449.21 g/mol
Exact Mass449.00
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-n1cnnn1)Nc1cccc(I)c1
InChIInChI=1S/C16H12IN5O3/c17-11-4-3-5-12(8-11)19-15(23)9-25-16(24)13-6-1-2-7-14(13)22-10-18-20-21-22/h1-8,10H,9H2,(H,19,23)
InChIKeyCTHSIQUHNZMQIO-UHFFFAOYSA-N
XLogP2.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399552
[2-(2-acetylanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399359
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399330
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399621
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399528
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(tetrazol-1-yl)benzoate
CID 7399399
ethyl 2-[[2-[3-(tetrazol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 41195072
N-[2-methyl-3-(tetrazol-1-yl)phenyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 2472286
(2-bromophenyl)methyl 2-(tetrazol-1-yl)benzoate
CID 7399609
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195036
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
2-propan-2-yloxy-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 47418203

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (CID 30563396) is [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1ccccc1-n1cnnn1)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is CTHSIQUHNZMQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN5O3/c17-11-4-3-5-12(8-11)19-15(23)9-25-16(24)13-6-1-2-7-14(13)22-10-18-20-21-22/h1-8,10H,9H2,(H,19,23).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
[2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 449.21 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 30563396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).