1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid

C10H11N3O3 — CID 107987042

IUPAC1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCC#CC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H11N3O3/c1-2-3-9(14)11-4-5-13-6-8(10(15)16)12-7-13/h6-7H,4-5H2,1H3,(H,11,14)(H,15,16)
InChIKeyPBTBAJQGTHQALA-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.28
Rot. Bonds4

About 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107987042) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107987042
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCC#CC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H11N3O3/c1-2-3-9(14)11-4-5-13-6-8(10(15)16)12-7-13/h6-7H,4-5H2,1H3,(H,11,14)(H,15,16)
InChIKeyPBTBAJQGTHQALA-UHFFFAOYSA-N
XLogP-0.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
1-[2-(pyrimidin-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496762
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496490
1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid (CID 107987042) is 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid is CC#CC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is PBTBAJQGTHQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-2-3-9(14)11-4-5-13-6-8(10(15)16)12-7-13/h6-7H,4-5H2,1H3,(H,11,14)(H,15,16).
What are the key properties of 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 221.22 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107987042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).