ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate

C17H16N2O2 — CID 58305595

IUPACethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccn1-c1ccc(C#N)cc1C
InChIInChI=1S/C17H16N2O2/c1-3-21-17(20)9-7-15-5-4-10-19(15)16-8-6-14(12-18)11-13(16)2/h4-11H,3H2,1-2H3/b9-7+
InChIKeyZHJOAQNLOXGBNM-VQHVLOKHSA-N
MW280.33 g/mol
LogP3.23
Rot. Bonds4

About ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate

ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate (PubChem CID 58305595) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate
PubChem CID58305595
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Nameethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccn1-c1ccc(C#N)cc1C
InChIInChI=1S/C17H16N2O2/c1-3-21-17(20)9-7-15-5-4-10-19(15)16-8-6-14(12-18)11-13(16)2/h4-11H,3H2,1-2H3/b9-7+
InChIKeyZHJOAQNLOXGBNM-VQHVLOKHSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate (CID 58305595) is ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cccn1-c1ccc(C#N)cc1C.
What is the InChIKey of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate?
The InChIKey is ZHJOAQNLOXGBNM-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-3-21-17(20)9-7-15-5-4-10-19(15)16-8-6-14(12-18)11-13(16)2/h4-11H,3H2,1-2H3/b9-7+.
What are the key properties of ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate?
ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate has a molecular weight of 280.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(4-cyano-2-methylphenyl)pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 58305595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).