methyl 2-(aminomethyl)-5-iodobenzoate

C9H10INO2 — CID 44828946

IUPACmethyl 2-(aminomethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1CN
InChIInChI=1S/C9H10INO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,5,11H2,1H3
InChIKeyVCUDXSZDIUEGQM-UHFFFAOYSA-N
MW291.09 g/mol
LogP1.54
Rot. Bonds2

About methyl 2-(aminomethyl)-5-iodobenzoate

methyl 2-(aminomethyl)-5-iodobenzoate (PubChem CID 44828946) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-iodobenzoate
PubChem CID44828946
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Namemethyl 2-(aminomethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1CN
InChIInChI=1S/C9H10INO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,5,11H2,1H3
InChIKeyVCUDXSZDIUEGQM-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
CID 15373786
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 2-(aminomethyl)-5-(carbamoylamino)benzoate
CID 150541045
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-fluoro-5-iodobenzoate
CID 24820379
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100242
methyl 5-iodo-2-propoxybenzoate
CID 69136629

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-iodobenzoate?
The IUPAC name of methyl 2-(aminomethyl)-5-iodobenzoate (CID 44828946) is methyl 2-(aminomethyl)-5-iodobenzoate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-iodobenzoate?
The canonical SMILES for methyl 2-(aminomethyl)-5-iodobenzoate is COC(=O)c1cc(I)ccc1CN.
What is the InChIKey of methyl 2-(aminomethyl)-5-iodobenzoate?
The InChIKey is VCUDXSZDIUEGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,5,11H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5-iodobenzoate?
methyl 2-(aminomethyl)-5-iodobenzoate has a molecular weight of 291.09 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-iodobenzoate is sourced from PubChem (CID 44828946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).