methyl 2-amino-5-(3-iodoanilino)benzoate

C14H13IN2O2 — CID 63425538

IUPACmethyl 2-amino-5-(3-iodoanilino)benzoate
SMILESCOC(=O)c1cc(Nc2cccc(I)c2)ccc1N
InChIInChI=1S/C14H13IN2O2/c1-19-14(18)12-8-11(5-6-13(12)16)17-10-4-2-3-9(15)7-10/h2-8,17H,16H2,1H3
InChIKeyISLUJJCLEHTZPD-UHFFFAOYSA-N
MW368.17 g/mol
LogP3.40
Rot. Bonds3

About methyl 2-amino-5-(3-iodoanilino)benzoate

methyl 2-amino-5-(3-iodoanilino)benzoate (PubChem CID 63425538) has the molecular formula C14H13IN2O2 and a molecular weight of 368.17 g/mol. Its IUPAC name is methyl 2-amino-5-(3-iodoanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-iodoanilino)benzoate
PubChem CID63425538
Molecular FormulaC14H13IN2O2
Molecular Weight368.17 g/mol
Exact Mass368.00
IUPAC Namemethyl 2-amino-5-(3-iodoanilino)benzoate
SMILESCOC(=O)c1cc(Nc2cccc(I)c2)ccc1N
InChIInChI=1S/C14H13IN2O2/c1-19-14(18)12-8-11(5-6-13(12)16)17-10-4-2-3-9(15)7-10/h2-8,17H,16H2,1H3
InChIKeyISLUJJCLEHTZPD-UHFFFAOYSA-N
XLogP3.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816
2-amino-5-(3-methoxyanilino)benzamide
CID 61307103
methyl 2-amino-5-(2,4-dimethylanilino)benzoate
CID 61306539
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
2-amino-5-(4-iodoanilino)benzoic acid
CID 60988591

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-iodoanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(3-iodoanilino)benzoate (CID 63425538) is methyl 2-amino-5-(3-iodoanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3-iodoanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(3-iodoanilino)benzoate is COC(=O)c1cc(Nc2cccc(I)c2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3-iodoanilino)benzoate?
The InChIKey is ISLUJJCLEHTZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2/c1-19-14(18)12-8-11(5-6-13(12)16)17-10-4-2-3-9(15)7-10/h2-8,17H,16H2,1H3.
What are the key properties of methyl 2-amino-5-(3-iodoanilino)benzoate?
methyl 2-amino-5-(3-iodoanilino)benzoate has a molecular weight of 368.17 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3-iodoanilino)benzoate is sourced from PubChem (CID 63425538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).