ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate

C11H14ClNO2 — CID 105421842

IUPACethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
SMILESC=C(Cl)Cn1ccc(C)c1C(=O)OCC
InChIInChI=1S/C11H14ClNO2/c1-4-15-11(14)10-8(2)5-6-13(10)7-9(3)12/h5-6H,3-4,7H2,1-2H3
InChIKeyALFVXDBHPBAYCA-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.73
Rot. Bonds4

About ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate

ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate (PubChem CID 105421842) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
PubChem CID105421842
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nameethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
SMILESC=C(Cl)Cn1ccc(C)c1C(=O)OCC
InChIInChI=1S/C11H14ClNO2/c1-4-15-11(14)10-8(2)5-6-13(10)7-9(3)12/h5-6H,3-4,7H2,1-2H3
InChIKeyALFVXDBHPBAYCA-UHFFFAOYSA-N
XLogP2.73
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 3-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrole-2-carboxylate
CID 105421747
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735
ethyl 3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylate
CID 105421684
ethyl 1-formyl-3-methylpyrrole-2-carboxylate
CID 141045706
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
ethyl 4-(2-chloroprop-2-enoxy)benzoate
CID 60644502

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate (CID 105421842) is ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate is C=C(Cl)Cn1ccc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate?
The InChIKey is ALFVXDBHPBAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-4-15-11(14)10-8(2)5-6-13(10)7-9(3)12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate?
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate has a molecular weight of 227.69 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).