methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate

C10H9ClO4 — CID 141243491

IUPACmethyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)C(OC)C(=C=O)C=C1
InChIInChI=1S/C10H9ClO4/c1-14-9-6(5-12)3-4-7(8(9)11)10(13)15-2/h3-4,9H,1-2H3
InChIKeyXZQRHCPDYYTEEN-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.00
Rot. Bonds2

About methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate

methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 141243491) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate
PubChem CID141243491
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Namemethyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)C(OC)C(=C=O)C=C1
InChIInChI=1S/C10H9ClO4/c1-14-9-6(5-12)3-4-7(8(9)11)10(13)15-2/h3-4,9H,1-2H3
InChIKeyXZQRHCPDYYTEEN-UHFFFAOYSA-N
XLogP1.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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
Methyl 2-chloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 68394335
2-Chloro-4-hydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 70479296
Methyl 2-chloro-3-methoxy-4-sulfonylcyclohexa-1,5-diene-1-carboxylate
CID 88329201
1-(2-Chloro-3-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 117790587
Methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 139905906
Methyl 2-chloro-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 141378722
Methyl 5-chloro-2-methylcyclohexa-1,5-diene-1-carboxylate
CID 142132263
[(2S,3E)-4-chloro-3-(1-chloroethenyl)hexa-3,5-dien-2-yl] acetate
CID 142169861
propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate
CID 142587147
Methyl 5-(acetyloxymethyl)-2-chloro-4-ethylcyclohepta-1,4,6-triene-1-carboxylate
CID 143856500

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate (CID 141243491) is methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(Cl)C(OC)C(=C=O)C=C1.
What is the InChIKey of methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is XZQRHCPDYYTEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-14-9-6(5-12)3-4-7(8(9)11)10(13)15-2/h3-4,9H,1-2H3.
What are the key properties of methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate?
methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 228.63 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 141243491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).