methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate

C13H15ClINO2Si — CID 140768626

IUPACmethyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#C[Si](C)(C)C(N)(Cl)I
InChIInChI=1S/C13H15ClINO2Si/c1-18-12(17)11-7-5-4-6-10(11)8-9-19(2,3)13(14,15)16/h4-7H,16H2,1-3H3
InChIKeyXBBARHSAQQPFRA-UHFFFAOYSA-N
MW407.71 g/mol
LogP2.90
Rot. Bonds2

About methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate

methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate (PubChem CID 140768626) has the molecular formula C13H15ClINO2Si and a molecular weight of 407.71 g/mol. Its IUPAC name is methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate
PubChem CID140768626
Molecular FormulaC13H15ClINO2Si
Molecular Weight407.71 g/mol
Exact Mass406.96
IUPAC Namemethyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#C[Si](C)(C)C(N)(Cl)I
InChIInChI=1S/C13H15ClINO2Si/c1-18-12(17)11-7-5-4-6-10(11)8-9-19(2,3)13(14,15)16/h4-7H,16H2,1-3H3
InChIKeyXBBARHSAQQPFRA-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.71
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
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CID 153324368
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methyl 2-(3-fluorooct-1-ynyl)benzoate
CID 145311034
methyl 2-hydroxybenzoate;urea
CID 174888687
methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
CID 125468209
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 102264096
prop-2-enyl 2-(2-trimethylsilyloxyethynyl)benzoate
CID 153321032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate?
The IUPAC name of methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate (CID 140768626) is methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate.
What is the SMILES notation for methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate?
The canonical SMILES for methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate is COC(=O)c1ccccc1C#C[Si](C)(C)C(N)(Cl)I.
What is the InChIKey of methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate?
The InChIKey is XBBARHSAQQPFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO2Si/c1-18-12(17)11-7-5-4-6-10(11)8-9-19(2,3)13(14,15)16/h4-7H,16H2,1-3H3.
What are the key properties of methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate?
methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate has a molecular weight of 407.71 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(amino-chloro-iodomethyl)-dimethylsilyl]ethynyl]benzoate is sourced from PubChem (CID 140768626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).