ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate

C15H13ClN2O2 — CID 19759351

IUPACethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C#N)cc(Cl)c2C)cc1
InChIInChI=1S/C15H13ClN2O2/c1-3-20-15(19)11-4-6-12(7-5-11)18-10(2)14(16)8-13(18)9-17/h4-8H,3H2,1-2H3
InChIKeyXPKJJCDZSQBFRU-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.49
Rot. Bonds3

About ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate

ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate (PubChem CID 19759351) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate
PubChem CID19759351
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Nameethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C#N)cc(Cl)c2C)cc1
InChIInChI=1S/C15H13ClN2O2/c1-3-20-15(19)11-4-6-12(7-5-11)18-10(2)14(16)8-13(18)9-17/h4-8H,3H2,1-2H3
InChIKeyXPKJJCDZSQBFRU-UHFFFAOYSA-N
XLogP3.49
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate (CID 19759351) is ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate is CCOC(=O)c1ccc(-n2c(C#N)cc(Cl)c2C)cc1.
What is the InChIKey of ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate?
The InChIKey is XPKJJCDZSQBFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-3-20-15(19)11-4-6-12(7-5-11)18-10(2)14(16)8-13(18)9-17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate?
ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate has a molecular weight of 288.73 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate is sourced from PubChem (CID 19759351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).