(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid

C15H20N2O2 — CID 2405054

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)O)c(C)n1CCC(C)C
InChIInChI=1S/C15H20N2O2/c1-10(2)5-6-17-11(3)7-13(12(17)4)8-14(9-16)15(18)19/h7-8,10H,5-6H2,1-4H3,(H,18,19)/b14-8+
InChIKeyJAHBSGYGDLNZDD-RIYZIHGNSA-N
MW260.34 g/mol
LogP3.14
Rot. Bonds5

About (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid (PubChem CID 2405054) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
PubChem CID2405054
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)O)c(C)n1CCC(C)C
InChIInChI=1S/C15H20N2O2/c1-10(2)5-6-17-11(3)7-13(12(17)4)8-14(9-16)15(18)19/h7-8,10H,5-6H2,1-4H3,(H,18,19)/b14-8+
InChIKeyJAHBSGYGDLNZDD-RIYZIHGNSA-N
XLogP3.14
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid (CID 2405054) is (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid is Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CCC(C)C.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid?
The InChIKey is JAHBSGYGDLNZDD-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10(2)5-6-17-11(3)7-13(12(17)4)8-14(9-16)15(18)19/h7-8,10H,5-6H2,1-4H3,(H,18,19)/b14-8+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 260.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2405054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).