(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid

C16H20N2O2 — CID 2416322

IUPAC(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CCCCC1
InChIInChI=1S/C16H20N2O2/c1-11-8-13(9-14(10-17)16(19)20)12(2)18(11)15-6-4-3-5-7-15/h8-9,15H,3-7H2,1-2H3,(H,19,20)/b14-9+
InChIKeyHWBTWVUHTVFVLY-NTEUORMPSA-N
MW272.35 g/mol
LogP3.60
Rot. Bonds3

About (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid

(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid (PubChem CID 2416322) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
PubChem CID2416322
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CCCCC1
InChIInChI=1S/C16H20N2O2/c1-11-8-13(9-14(10-17)16(19)20)12(2)18(11)15-6-4-3-5-7-15/h8-9,15H,3-7H2,1-2H3,(H,19,20)/b14-9+
InChIKeyHWBTWVUHTVFVLY-NTEUORMPSA-N
XLogP3.60
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.60
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-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid (CID 2416322) is (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid is Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CCCCC1.
What is the InChIKey of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
The InChIKey is HWBTWVUHTVFVLY-NTEUORMPSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-8-13(9-14(10-17)16(19)20)12(2)18(11)15-6-4-3-5-7-15/h8-9,15H,3-7H2,1-2H3,(H,19,20)/b14-9+.
What are the key properties of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 2416322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).