methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate

C14H12ClIN2O2 — CID 107637828

IUPACmethyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2ccc(Cl)cc2I)c1
InChIInChI=1S/C14H12ClIN2O2/c1-20-14(19)8-2-4-11(17)13(6-8)18-12-5-3-9(15)7-10(12)16/h2-7,18H,17H2,1H3
InChIKeyLWAKWSHRFSDWGH-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.06
Rot. Bonds3

About methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate

methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate (PubChem CID 107637828) has the molecular formula C14H12ClIN2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
PubChem CID107637828
Molecular FormulaC14H12ClIN2O2
Molecular Weight402.62 g/mol
Exact Mass401.96
IUPAC Namemethyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2ccc(Cl)cc2I)c1
InChIInChI=1S/C14H12ClIN2O2/c1-20-14(19)8-2-4-11(17)13(6-8)18-12-5-3-9(15)7-10(12)16/h2-7,18H,17H2,1H3
InChIKeyLWAKWSHRFSDWGH-UHFFFAOYSA-N
XLogP4.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.06
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 methyl 4-amino-3-(4-chloro-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

4-amino-3-(4-chloro-2-iodoanilino)-N-methylbenzamide
CID 107634125
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
2-amino-5-(4-chloro-2-iodoanilino)benzamide
CID 107637821
methyl 4-amino-3-(2,6-dichloro-3-methylanilino)benzoate
CID 82775518
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
CID 107622924
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate?
The IUPAC name of methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate (CID 107637828) is methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate is COC(=O)c1ccc(N)c(Nc2ccc(Cl)cc2I)c1.
What is the InChIKey of methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate?
The InChIKey is LWAKWSHRFSDWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O2/c1-20-14(19)8-2-4-11(17)13(6-8)18-12-5-3-9(15)7-10(12)16/h2-7,18H,17H2,1H3.
What are the key properties of methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate?
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate has a molecular weight of 402.62 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate is sourced from PubChem (CID 107637828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).