(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid

C12H14N2O3 — CID 68635074

IUPAC(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid
SMILESCN(C)C(=O)/C=C/c1c[nH]c(/C=C/C(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-14(2)11(15)5-3-9-7-10(13-8-9)4-6-12(16)17/h3-8,13H,1-2H3,(H,16,17)/b5-3+,6-4+
InChIKeyTUVGWSYWIBAPLO-GGWOSOGESA-N
MW234.25 g/mol
LogP1.21
Rot. Bonds4

About (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid

(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid (PubChem CID 68635074) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid
PubChem CID68635074
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid
SMILESCN(C)C(=O)/C=C/c1c[nH]c(/C=C/C(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-14(2)11(15)5-3-9-7-10(13-8-9)4-6-12(16)17/h3-8,13H,1-2H3,(H,16,17)/b5-3+,6-4+
InChIKeyTUVGWSYWIBAPLO-GGWOSOGESA-N
XLogP1.21
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid
CID 58966993
(E)-3-(3-bromo-4-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 119087183
3-[3-[(dimethylamino)methyl]phenyl]-N,N-dimethylprop-2-enamide
CID 69456517
(E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid
CID 5372325
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid
CID 102515344
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate
CID 130281315
(E)-3-(6-methoxynaphthalen-2-yl)-N,N-dimethylprop-2-enamide
CID 39001200
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3-(2,3-dihydro-1H-indol-6-yl)-N,N-dimethylprop-2-enamide
CID 56992949

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid (CID 68635074) is (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid is CN(C)C(=O)/C=C/c1c[nH]c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is TUVGWSYWIBAPLO-GGWOSOGESA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(2)11(15)5-3-9-7-10(13-8-9)4-6-12(16)17/h3-8,13H,1-2H3,(H,16,17)/b5-3+,6-4+.
What are the key properties of (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68635074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).