methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate

C9H10ClIO4 — CID 172762744

IUPACmethyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)CC(OC)(OI)C=C1
InChIInChI=1S/C9H10ClIO4/c1-13-8(12)6-3-4-9(14-2,15-11)5-7(6)10/h3-4H,5H2,1-2H3
InChIKeyLXFVWRZUJVKVTI-UHFFFAOYSA-N
MW344.53 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate

methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 172762744) has the molecular formula C9H10ClIO4 and a molecular weight of 344.53 g/mol. Its IUPAC name is methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID172762744
Molecular FormulaC9H10ClIO4
Molecular Weight344.53 g/mol
Exact Mass343.93
IUPAC Namemethyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)CC(OC)(OI)C=C1
InChIInChI=1S/C9H10ClIO4/c1-13-8(12)6-3-4-9(14-2,15-11)5-7(6)10/h3-4H,5H2,1-2H3
InChIKeyLXFVWRZUJVKVTI-UHFFFAOYSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (CID 172762744) is methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(Cl)CC(OC)(OI)C=C1.
What is the InChIKey of methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is LXFVWRZUJVKVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClIO4/c1-13-8(12)6-3-4-9(14-2,15-11)5-7(6)10/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 344.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 172762744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).