methyl 5-(1-chloroethyl)furan-2-carboxylate

C8H9ClO3 — CID 43810601

IUPACmethyl 5-(1-chloroethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Cl)o1
InChIInChI=1S/C8H9ClO3/c1-5(9)6-3-4-7(12-6)8(10)11-2/h3-5H,1-2H3
InChIKeyDDJKSSJENIXXPV-UHFFFAOYSA-N
MW188.61 g/mol
LogP2.37
Rot. Bonds2

About methyl 5-(1-chloroethyl)furan-2-carboxylate

methyl 5-(1-chloroethyl)furan-2-carboxylate (PubChem CID 43810601) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is methyl 5-(1-chloroethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-chloroethyl)furan-2-carboxylate
PubChem CID43810601
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Namemethyl 5-(1-chloroethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Cl)o1
InChIInChI=1S/C8H9ClO3/c1-5(9)6-3-4-7(12-6)8(10)11-2/h3-5H,1-2H3
InChIKeyDDJKSSJENIXXPV-UHFFFAOYSA-N
XLogP2.37
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-[1-[(2-amino-2-oxoethoxy)amino]ethyl]furan-2-carboxylate
CID 103263647
methyl 5-[1-(2,2-difluoroethoxy)ethyl]furan-2-carboxylate
CID 82003998
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
methyl 5-[(5-bromofuran-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106945906
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-chloroethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-chloroethyl)furan-2-carboxylate (CID 43810601) is methyl 5-(1-chloroethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-chloroethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-chloroethyl)furan-2-carboxylate is COC(=O)c1ccc(C(C)Cl)o1.
What is the InChIKey of methyl 5-(1-chloroethyl)furan-2-carboxylate?
The InChIKey is DDJKSSJENIXXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-5(9)6-3-4-7(12-6)8(10)11-2/h3-5H,1-2H3.
What are the key properties of methyl 5-(1-chloroethyl)furan-2-carboxylate?
methyl 5-(1-chloroethyl)furan-2-carboxylate has a molecular weight of 188.61 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-chloroethyl)furan-2-carboxylate is sourced from PubChem (CID 43810601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).