ethyl 2-cyano-4-iodo-5-methoxybenzoate

C11H10INO3 — CID 134643414

IUPACethyl 2-cyano-4-iodo-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(I)cc1C#N
InChIInChI=1S/C11H10INO3/c1-3-16-11(14)8-5-10(15-2)9(12)4-7(8)6-13/h4-5H,3H2,1-2H3
InChIKeyOQIQDUFNGZAHJZ-UHFFFAOYSA-N
MW331.11 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-cyano-4-iodo-5-methoxybenzoate

ethyl 2-cyano-4-iodo-5-methoxybenzoate (PubChem CID 134643414) has the molecular formula C11H10INO3 and a molecular weight of 331.11 g/mol. Its IUPAC name is ethyl 2-cyano-4-iodo-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-iodo-5-methoxybenzoate
PubChem CID134643414
Molecular FormulaC11H10INO3
Molecular Weight331.11 g/mol
Exact Mass330.97
IUPAC Nameethyl 2-cyano-4-iodo-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(I)cc1C#N
InChIInChI=1S/C11H10INO3/c1-3-16-11(14)8-5-10(15-2)9(12)4-7(8)6-13/h4-5H,3H2,1-2H3
InChIKeyOQIQDUFNGZAHJZ-UHFFFAOYSA-N
XLogP2.35
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-4-iodo-5-methoxybenzoate 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

ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-iodo-5-methoxybenzoate?
The IUPAC name of ethyl 2-cyano-4-iodo-5-methoxybenzoate (CID 134643414) is ethyl 2-cyano-4-iodo-5-methoxybenzoate.
What is the SMILES notation for ethyl 2-cyano-4-iodo-5-methoxybenzoate?
The canonical SMILES for ethyl 2-cyano-4-iodo-5-methoxybenzoate is CCOC(=O)c1cc(OC)c(I)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-iodo-5-methoxybenzoate?
The InChIKey is OQIQDUFNGZAHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO3/c1-3-16-11(14)8-5-10(15-2)9(12)4-7(8)6-13/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-4-iodo-5-methoxybenzoate?
ethyl 2-cyano-4-iodo-5-methoxybenzoate has a molecular weight of 331.11 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-iodo-5-methoxybenzoate is sourced from PubChem (CID 134643414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).