ethyl 6-amino-2-iodo-3,4-dimethylbenzoate

C11H14INO2 — CID 59883392

IUPACethyl 6-amino-2-iodo-3,4-dimethylbenzoate
SMILESCCOC(=O)c1c(N)cc(C)c(C)c1I
InChIInChI=1S/C11H14INO2/c1-4-15-11(14)9-8(13)5-6(2)7(3)10(9)12/h5H,4,13H2,1-3H3
InChIKeyCVBHTFDJOKTSRG-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.67
Rot. Bonds2

About ethyl 6-amino-2-iodo-3,4-dimethylbenzoate

ethyl 6-amino-2-iodo-3,4-dimethylbenzoate (PubChem CID 59883392) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is ethyl 6-amino-2-iodo-3,4-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 6-amino-2-iodo-3,4-dimethylbenzoate
PubChem CID59883392
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Nameethyl 6-amino-2-iodo-3,4-dimethylbenzoate
SMILESCCOC(=O)c1c(N)cc(C)c(C)c1I
InChIInChI=1S/C11H14INO2/c1-4-15-11(14)9-8(13)5-6(2)7(3)10(9)12/h5H,4,13H2,1-3H3
InChIKeyCVBHTFDJOKTSRG-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-3-bromo-2,4-dimethylbenzoate
CID 107575684
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
CID 10871806
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 4-amino-1,2-dimethylpyrrole-3-carboxylate
CID 69086572
ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate
CID 134907693

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-iodo-3,4-dimethylbenzoate?
The IUPAC name of ethyl 6-amino-2-iodo-3,4-dimethylbenzoate (CID 59883392) is ethyl 6-amino-2-iodo-3,4-dimethylbenzoate.
What is the SMILES notation for ethyl 6-amino-2-iodo-3,4-dimethylbenzoate?
The canonical SMILES for ethyl 6-amino-2-iodo-3,4-dimethylbenzoate is CCOC(=O)c1c(N)cc(C)c(C)c1I.
What is the InChIKey of ethyl 6-amino-2-iodo-3,4-dimethylbenzoate?
The InChIKey is CVBHTFDJOKTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c1-4-15-11(14)9-8(13)5-6(2)7(3)10(9)12/h5H,4,13H2,1-3H3.
What are the key properties of ethyl 6-amino-2-iodo-3,4-dimethylbenzoate?
ethyl 6-amino-2-iodo-3,4-dimethylbenzoate has a molecular weight of 319.14 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-iodo-3,4-dimethylbenzoate is sourced from PubChem (CID 59883392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).