ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate

C15H14ClIN2O2 — CID 107193729

IUPACethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Nc1ccccc1I
InChIInChI=1S/C15H14ClIN2O2/c1-2-21-15(20)10-7-9(18)8-11(16)14(10)19-13-6-4-3-5-12(13)17/h3-8,19H,2,18H2,1H3
InChIKeyIJGKMAPLNWMFHV-UHFFFAOYSA-N
MW416.65 g/mol
LogP4.45
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate

ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate (PubChem CID 107193729) has the molecular formula C15H14ClIN2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
PubChem CID107193729
Molecular FormulaC15H14ClIN2O2
Molecular Weight416.65 g/mol
Exact Mass415.98
IUPAC Nameethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Nc1ccccc1I
InChIInChI=1S/C15H14ClIN2O2/c1-2-21-15(20)10-7-9(18)8-11(16)14(10)19-13-6-4-3-5-12(13)17/h3-8,19H,2,18H2,1H3
InChIKeyIJGKMAPLNWMFHV-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'}

Analyze ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid
CID 67705724
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
5-amino-3-chloro-2-(2-chloroanilino)benzamide
CID 107193224
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
CID 107193783
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate (CID 107193729) is ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1Nc1ccccc1I.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate?
The InChIKey is IJGKMAPLNWMFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN2O2/c1-2-21-15(20)10-7-9(18)8-11(16)14(10)19-13-6-4-3-5-12(13)17/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate?
ethyl 5-amino-3-chloro-2-(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-3-chloro-2-(2-iodoanilino)benzoate is sourced from PubChem (CID 107193729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).