methyl 2-carbonochloridoylcyclobutane-1-carboxylate

C7H9ClO3 — CID 12809237

IUPACmethyl 2-carbonochloridoylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CCC1C(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-11-7(10)5-3-2-4(5)6(8)9/h4-5H,2-3H2,1H3
InChIKeyQLBBCIHZQBRXHC-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.95
Rot. Bonds2

About methyl 2-carbonochloridoylcyclobutane-1-carboxylate

methyl 2-carbonochloridoylcyclobutane-1-carboxylate (PubChem CID 12809237) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is methyl 2-carbonochloridoylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-carbonochloridoylcyclobutane-1-carboxylate
PubChem CID12809237
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Namemethyl 2-carbonochloridoylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CCC1C(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-11-7(10)5-3-2-4(5)6(8)9/h4-5H,2-3H2,1H3
InChIKeyQLBBCIHZQBRXHC-UHFFFAOYSA-N
XLogP0.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
dimethyl 4-ethylcyclohexane-1,2-dicarboxylate
CID 123726982
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
methyl 2-(2-diazoacetyl)cyclobutane-1-carboxylate
CID 54437342
dimethyl 2-chlorocyclohexane-1,4-dicarboxylate
CID 66809701

Frequently Asked Questions

What is the IUPAC name of methyl 2-carbonochloridoylcyclobutane-1-carboxylate?
The IUPAC name of methyl 2-carbonochloridoylcyclobutane-1-carboxylate (CID 12809237) is methyl 2-carbonochloridoylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2-carbonochloridoylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 2-carbonochloridoylcyclobutane-1-carboxylate is COC(=O)C1CCC1C(=O)Cl.
What is the InChIKey of methyl 2-carbonochloridoylcyclobutane-1-carboxylate?
The InChIKey is QLBBCIHZQBRXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-11-7(10)5-3-2-4(5)6(8)9/h4-5H,2-3H2,1H3.
What are the key properties of methyl 2-carbonochloridoylcyclobutane-1-carboxylate?
methyl 2-carbonochloridoylcyclobutane-1-carboxylate has a molecular weight of 176.60 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-carbonochloridoylcyclobutane-1-carboxylate is sourced from PubChem (CID 12809237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).