methyl 2-chloro-5-propanoylfuran-3-carboxylate

C9H9ClO4 — CID 163465089

IUPACmethyl 2-chloro-5-propanoylfuran-3-carboxylate
SMILESCCC(=O)c1cc(C(=O)OC)c(Cl)o1
InChIInChI=1S/C9H9ClO4/c1-3-6(11)7-4-5(8(10)14-7)9(12)13-2/h4H,3H2,1-2H3
InChIKeyBRWIPKAMDQRPBZ-UHFFFAOYSA-N
MW216.62 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-chloro-5-propanoylfuran-3-carboxylate

methyl 2-chloro-5-propanoylfuran-3-carboxylate (PubChem CID 163465089) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl 2-chloro-5-propanoylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-propanoylfuran-3-carboxylate
PubChem CID163465089
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Namemethyl 2-chloro-5-propanoylfuran-3-carboxylate
SMILESCCC(=O)c1cc(C(=O)OC)c(Cl)o1
InChIInChI=1S/C9H9ClO4/c1-3-6(11)7-4-5(8(10)14-7)9(12)13-2/h4H,3H2,1-2H3
InChIKeyBRWIPKAMDQRPBZ-UHFFFAOYSA-N
XLogP2.31
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-2-methyl-5-propanoylbenzoate
CID 13315616
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 2-chloro-5-ethyl-6-methylpyridine-3-carboxylate
CID 15228412
methyl 2-amino-3-propanoylbenzoate
CID 134648415
1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one
CID 65425945
methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
CID 11701778
methyl 3,5-dimethoxy-2-propanoylbenzoate
CID 6710788
dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
CID 133062247
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
methyl 2,6-dichloro-4-(hydroxymethyl)benzoate
CID 66712920

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-propanoylfuran-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-propanoylfuran-3-carboxylate (CID 163465089) is methyl 2-chloro-5-propanoylfuran-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-propanoylfuran-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-propanoylfuran-3-carboxylate is CCC(=O)c1cc(C(=O)OC)c(Cl)o1.
What is the InChIKey of methyl 2-chloro-5-propanoylfuran-3-carboxylate?
The InChIKey is BRWIPKAMDQRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-3-6(11)7-4-5(8(10)14-7)9(12)13-2/h4H,3H2,1-2H3.
What are the key properties of methyl 2-chloro-5-propanoylfuran-3-carboxylate?
methyl 2-chloro-5-propanoylfuran-3-carboxylate has a molecular weight of 216.62 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-propanoylfuran-3-carboxylate is sourced from PubChem (CID 163465089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).