methyl 5-(chloromethyl)furan-3-carboxylate

C7H7ClO3 — CID 47002840

IUPACmethyl 5-(chloromethyl)furan-3-carboxylate
SMILESCOC(=O)c1coc(CCl)c1
InChIInChI=1S/C7H7ClO3/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3
InChIKeyMKTBDDIZMVUFDS-UHFFFAOYSA-N
MW174.58 g/mol
LogP1.80
Rot. Bonds2

About methyl 5-(chloromethyl)furan-3-carboxylate

methyl 5-(chloromethyl)furan-3-carboxylate (PubChem CID 47002840) has the molecular formula C7H7ClO3 and a molecular weight of 174.58 g/mol. Its IUPAC name is methyl 5-(chloromethyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)furan-3-carboxylate
PubChem CID47002840
Molecular FormulaC7H7ClO3
Molecular Weight174.58 g/mol
Exact Mass174.01
IUPAC Namemethyl 5-(chloromethyl)furan-3-carboxylate
SMILESCOC(=O)c1coc(CCl)c1
InChIInChI=1S/C7H7ClO3/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3
InChIKeyMKTBDDIZMVUFDS-UHFFFAOYSA-N
XLogP1.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.58
LogP ≤ 51.80
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

methyl 5-ethylfuran-3-carboxylate
CID 23661323
3-(4-methoxycarbonylfuran-2-yl)propanoic acid
CID 99988483
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
5-(chloromethyl)-N,N-diethylfuran-3-carboxamide
CID 15397191
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-3-carboxylate
CID 99988506
methyl 5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]furan-3-carboxylate
CID 115609386
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate
CID 112688499
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate
CID 104586483
methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate
CID 107644134
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)furan-3-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)furan-3-carboxylate (CID 47002840) is methyl 5-(chloromethyl)furan-3-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)furan-3-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)furan-3-carboxylate is COC(=O)c1coc(CCl)c1.
What is the InChIKey of methyl 5-(chloromethyl)furan-3-carboxylate?
The InChIKey is MKTBDDIZMVUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3.
What are the key properties of methyl 5-(chloromethyl)furan-3-carboxylate?
methyl 5-(chloromethyl)furan-3-carboxylate has a molecular weight of 174.58 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)furan-3-carboxylate is sourced from PubChem (CID 47002840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).