methyl 4-[amino(iodo)methyl]benzoate

C9H10INO2 — CID 140524482

IUPACmethyl 4-[amino(iodo)methyl]benzoate
SMILESCOC(=O)c1ccc(C(N)I)cc1
InChIInChI=1S/C9H10INO2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,11H2,1H3
InChIKeyJPCRUVLJCRXNQE-UHFFFAOYSA-N
MW291.09 g/mol
LogP1.87
Rot. Bonds2

About methyl 4-[amino(iodo)methyl]benzoate

methyl 4-[amino(iodo)methyl]benzoate (PubChem CID 140524482) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is methyl 4-[amino(iodo)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[amino(iodo)methyl]benzoate
PubChem CID140524482
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Namemethyl 4-[amino(iodo)methyl]benzoate
SMILESCOC(=O)c1ccc(C(N)I)cc1
InChIInChI=1S/C9H10INO2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,11H2,1H3
InChIKeyJPCRUVLJCRXNQE-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

methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-amino-3-[amino(iodo)methyl]benzoate
CID 118348674
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742

Frequently Asked Questions

What is the IUPAC name of methyl 4-[amino(iodo)methyl]benzoate?
The IUPAC name of methyl 4-[amino(iodo)methyl]benzoate (CID 140524482) is methyl 4-[amino(iodo)methyl]benzoate.
What is the SMILES notation for methyl 4-[amino(iodo)methyl]benzoate?
The canonical SMILES for methyl 4-[amino(iodo)methyl]benzoate is COC(=O)c1ccc(C(N)I)cc1.
What is the InChIKey of methyl 4-[amino(iodo)methyl]benzoate?
The InChIKey is JPCRUVLJCRXNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,11H2,1H3.
What are the key properties of methyl 4-[amino(iodo)methyl]benzoate?
methyl 4-[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 4-[amino(iodo)methyl]benzoate is sourced from PubChem (CID 140524482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).