ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate

C17H16N2O2 — CID 59478126

IUPACethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(C3CC3)c2)cc1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)13-5-7-15(8-6-13)19-10-14(9-18)16(11-19)12-3-4-12/h5-8,10-12H,2-4H2,1H3
InChIKeySQMSLHHWQCETHY-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.40
Rot. Bonds4

About ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate

ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate (PubChem CID 59478126) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate
PubChem CID59478126
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Nameethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(C3CC3)c2)cc1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)13-5-7-15(8-6-13)19-10-14(9-18)16(11-19)12-3-4-12/h5-8,10-12H,2-4H2,1H3
InChIKeySQMSLHHWQCETHY-UHFFFAOYSA-N
XLogP3.40
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
ethyl 4-pyrrol-1-ylbenzoate
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ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852
ethyl 4-(4-cyanopyrazol-1-yl)benzoate
CID 174605681
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
ethyl 4-(3-chloro-5-cyano-2-methylpyrrol-1-yl)benzoate
CID 19759351
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
ethyl 3-cyano-6-cyclopropylpyridine-2-carboxylate
CID 50853263
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate (CID 59478126) is ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c(C3CC3)c2)cc1.
What is the InChIKey of ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate?
The InChIKey is SQMSLHHWQCETHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-21-17(20)13-5-7-15(8-6-13)19-10-14(9-18)16(11-19)12-3-4-12/h5-8,10-12H,2-4H2,1H3.
What are the key properties of ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate?
ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate has a molecular weight of 280.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate is sourced from PubChem (CID 59478126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).