ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate

C15H14ClIN2O2 — CID 107637817

IUPACethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1ccc(Cl)cc1I
InChIInChI=1S/C15H14ClIN2O2/c1-2-21-15(20)11-8-10(18)4-6-13(11)19-14-5-3-9(16)7-12(14)17/h3-8,19H,2,18H2,1H3
InChIKeyCQNCKBNCGACVEX-UHFFFAOYSA-N
MW416.65 g/mol
LogP4.45
Rot. Bonds4

About ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate

ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate (PubChem CID 107637817) has the molecular formula C15H14ClIN2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
PubChem CID107637817
Molecular FormulaC15H14ClIN2O2
Molecular Weight416.65 g/mol
Exact Mass415.98
IUPAC Nameethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1ccc(Cl)cc1I
InChIInChI=1S/C15H14ClIN2O2/c1-2-21-15(20)11-8-10(18)4-6-13(11)19-14-5-3-9(16)7-12(14)17/h3-8,19H,2,18H2,1H3
InChIKeyCQNCKBNCGACVEX-UHFFFAOYSA-N
XLogP4.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 54.45
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

ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
ethyl 5-amino-2-(3-chloro-2-fluoroanilino)benzoate
CID 63425405
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
CID 103481240
methyl 5-amino-2-(2-bromo-4-chloroanilino)benzoate
CID 81274517
1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 5-amino-2-(2,5-dibromoanilino)benzoate
CID 63423432
ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate
CID 62532105

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate?
The IUPAC name of ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate (CID 107637817) is ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate is CCOC(=O)c1cc(N)ccc1Nc1ccc(Cl)cc1I.
What is the InChIKey of ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate?
The InChIKey is CQNCKBNCGACVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN2O2/c1-2-21-15(20)11-8-10(18)4-6-13(11)19-14-5-3-9(16)7-12(14)17/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate?
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate has a molecular weight of 416.65 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate is sourced from PubChem (CID 107637817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).