(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid

C13H14N2O4 — CID 44718597

IUPAC(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c(C)c(/C=C(\C#N)C(=O)O)c1C
InChIInChI=1S/C13H14N2O4/c1-4-19-13(18)11-7(2)10(8(3)15-11)5-9(6-14)12(16)17/h5,15H,4H2,1-3H3,(H,16,17)/b9-5+
InChIKeyTVEATONVDWULLR-WEVVVXLNSA-N
MW262.26 g/mol
LogP1.80
Rot. Bonds4

About (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid

(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid (PubChem CID 44718597) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
PubChem CID44718597
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c(C)c(/C=C(\C#N)C(=O)O)c1C
InChIInChI=1S/C13H14N2O4/c1-4-19-13(18)11-7(2)10(8(3)15-11)5-9(6-14)12(16)17/h5,15H,4H2,1-3H3,(H,16,17)/b9-5+
InChIKeyTVEATONVDWULLR-WEVVVXLNSA-N
XLogP1.80
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
CID 171535763
CID 171535763
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 171901887
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid (CID 44718597) is (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid is CCOC(=O)c1[nH]c(C)c(/C=C(\C#N)C(=O)O)c1C.
What is the InChIKey of (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
The InChIKey is TVEATONVDWULLR-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-4-19-13(18)11-7(2)10(8(3)15-11)5-9(6-14)12(16)17/h5,15H,4H2,1-3H3,(H,16,17)/b9-5+.
What are the key properties of (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 44718597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).