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

C9H11ClO5 — CID 172691204

IUPACmethyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)(OO)C(Cl)=C1
InChIInChI=1S/C9H11ClO5/c1-13-8(11)6-3-4-9(14-2,15-12)7(10)5-6/h3,5,12H,4H2,1-2H3
InChIKeyBRWZIAVXXDTXKV-UHFFFAOYSA-N
MW234.63 g/mol
LogP1.44
Rot. Bonds3

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

methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 172691204) has the molecular formula C9H11ClO5 and a molecular weight of 234.63 g/mol. Its IUPAC name is methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID172691204
Molecular FormulaC9H11ClO5
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Namemethyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)(OO)C(Cl)=C1
InChIInChI=1S/C9H11ClO5/c1-13-8(11)6-3-4-9(14-2,15-12)7(10)5-6/h3,5,12H,4H2,1-2H3
InChIKeyBRWZIAVXXDTXKV-UHFFFAOYSA-N
XLogP1.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-chloro-4-hydroperoxy-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

Related Compounds

methyl 5-amino-4-methyl-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
CID 170948209
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863
2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid
CID 150826906
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate
CID 143654839
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
[6-amino-3-(hydrazinecarbonyl)-6-methoxycyclohexa-1,3-dien-1-yl] hypochlorite
CID 172738881
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
CID 89335512
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 2-chloro-4-methylthiophene-3-carboxylate
CID 131063806
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (CID 172691204) is methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(OC)(OO)C(Cl)=C1.
What is the InChIKey of methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is BRWZIAVXXDTXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO5/c1-13-8(11)6-3-4-9(14-2,15-12)7(10)5-6/h3,5,12H,4H2,1-2H3.
What are the key properties of methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 234.63 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 172691204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).