(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid

C10H14N2O2 — CID 116910754

IUPAC(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid
SMILESCN(C)C(/C=C/C(=O)O)c1ccc[nH]1
InChIInChI=1S/C10H14N2O2/c1-12(2)9(5-6-10(13)14)8-4-3-7-11-8/h3-7,9,11H,1-2H3,(H,13,14)/b6-5+
InChIKeyPKFOBRHTGLKBBC-AATRIKPKSA-N
MW194.23 g/mol
LogP1.26
Rot. Bonds4

About (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid

(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid (PubChem CID 116910754) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid
PubChem CID116910754
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid
SMILESCN(C)C(/C=C/C(=O)O)c1ccc[nH]1
InChIInChI=1S/C10H14N2O2/c1-12(2)9(5-6-10(13)14)8-4-3-7-11-8/h3-7,9,11H,1-2H3,(H,13,14)/b6-5+
InChIKeyPKFOBRHTGLKBBC-AATRIKPKSA-N
XLogP1.26
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.26
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

2-(dimethylamino)-2-(1H-pyrrol-2-yl)acetaldehyde
CID 116908648
(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
CID 116910714
3-(dimethylamino)-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoic acid
CID 116907990
(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid
CID 116910709
(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
CID 116910766
2-(N-methylanilino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748784
2-amino-N,N-dimethyl-2-(1H-pyrrol-2-yl)acetamide
CID 116850119
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
N-benzyl-N-methyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690806
(E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
CID 10154086
1,1-dimethyl-3-[1-(1H-pyrrol-2-yl)ethyl]urea
CID 130621343
(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetic acid
CID 170443504

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid (CID 116910754) is (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid is CN(C)C(/C=C/C(=O)O)c1ccc[nH]1.
What is the InChIKey of (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid?
The InChIKey is PKFOBRHTGLKBBC-AATRIKPKSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-12(2)9(5-6-10(13)14)8-4-3-7-11-8/h3-7,9,11H,1-2H3,(H,13,14)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid?
(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid is sourced from PubChem (CID 116910754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).