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

C9H10ClIO4 — CID 172782171

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

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

methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 172782171) has the molecular formula C9H10ClIO4 and a molecular weight of 344.53 g/mol. Its IUPAC name is methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID172782171
Molecular FormulaC9H10ClIO4
Molecular Weight344.53 g/mol
Exact Mass343.93
IUPAC Namemethyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)(OI)C(Cl)=C1
InChIInChI=1S/C9H10ClIO4/c1-13-8(12)6-3-4-9(14-2,15-11)7(10)5-6/h3,5H,4H2,1-2H3
InChIKeyOKEICDBAKVWZSI-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'}

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Related Compounds

Propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 163657771
(+/-)-Methyl 2-chloro-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 129752624
2-Chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 70479296
Methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 141243491
Methyl 5-chloro-2-methylcyclohexa-1,5-diene-1-carboxylate
CID 142132263
Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 151277963
methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate
CID 155731518
Methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate
CID 164926116
Methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 172691204
5-Chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 172725186
Methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 172735588
Methyl 2-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 172762744

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (CID 172782171) is methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(OC)(OI)C(Cl)=C1.
What is the InChIKey of methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is OKEICDBAKVWZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClIO4/c1-13-8(12)6-3-4-9(14-2,15-11)7(10)5-6/h3,5H,4H2,1-2H3.
What are the key properties of methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
methyl 5-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 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 172782171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).