methyl 3-[amino(iodo)methyl]benzoate

C9H10INO2 — CID 140522575

IUPACmethyl 3-[amino(iodo)methyl]benzoate
SMILESCOC(=O)c1cccc(C(N)I)c1
InChIInChI=1S/C9H10INO2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5,8H,11H2,1H3
InChIKeyFIBGAUNNDKSVET-UHFFFAOYSA-N
MW291.09 g/mol
LogP1.87
Rot. Bonds2

About methyl 3-[amino(iodo)methyl]benzoate

methyl 3-[amino(iodo)methyl]benzoate (PubChem CID 140522575) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is methyl 3-[amino(iodo)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[amino(iodo)methyl]benzoate
PubChem CID140522575
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Namemethyl 3-[amino(iodo)methyl]benzoate
SMILESCOC(=O)c1cccc(C(N)I)c1
InChIInChI=1S/C9H10INO2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5,8H,11H2,1H3
InChIKeyFIBGAUNNDKSVET-UHFFFAOYSA-N
XLogP1.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1R)-1-aminoprop-2-enyl]benzoate
CID 55278477
methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate
CID 171233362
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747

Frequently Asked Questions

What is the IUPAC name of methyl 3-[amino(iodo)methyl]benzoate?
The IUPAC name of methyl 3-[amino(iodo)methyl]benzoate (CID 140522575) is methyl 3-[amino(iodo)methyl]benzoate.
What is the SMILES notation for methyl 3-[amino(iodo)methyl]benzoate?
The canonical SMILES for methyl 3-[amino(iodo)methyl]benzoate is COC(=O)c1cccc(C(N)I)c1.
What is the InChIKey of methyl 3-[amino(iodo)methyl]benzoate?
The InChIKey is FIBGAUNNDKSVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5,8H,11H2,1H3.
What are the key properties of methyl 3-[amino(iodo)methyl]benzoate?
methyl 3-[amino(iodo)methyl]benzoate has a molecular weight of 291.09 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[amino(iodo)methyl]benzoate is sourced from PubChem (CID 140522575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).