(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid

C9H12N2O2 — CID 115237006

IUPAC(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O2/c1-11(7-3-5-9(12)13)8-4-2-6-10-8/h2-6,10H,7H2,1H3,(H,12,13)/b5-3+
InChIKeyKUUDXEJTHZYPNZ-HWKANZROSA-N
MW180.21 g/mol
LogP1.09
Rot. Bonds4

About (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid

(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid (PubChem CID 115237006) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
PubChem CID115237006
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O2/c1-11(7-3-5-9(12)13)8-4-2-6-10-8/h2-6,10H,7H2,1H3,(H,12,13)/b5-3+
InChIKeyKUUDXEJTHZYPNZ-HWKANZROSA-N
XLogP1.09
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.09
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

4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115219832
(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
CID 115237054
3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115220280
3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid
CID 115163315
(E)-4-(N,2,3,4-tetramethylanilino)but-2-enoic acid
CID 115237061
(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237209
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 115237336
(E)-4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 62342136
4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 76940627

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid (CID 115237006) is (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)c1ccc[nH]1.
What is the InChIKey of (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid?
The InChIKey is KUUDXEJTHZYPNZ-HWKANZROSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11(7-3-5-9(12)13)8-4-2-6-10-8/h2-6,10H,7H2,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid?
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 115237006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).