2-(2-carboxyethenyl)imidazole-1-carboxylic acid

C7H6N2O4 — CID 175601481

IUPAC2-(2-carboxyethenyl)imidazole-1-carboxylic acid
SMILESO=C(O)C=Cc1nccn1C(=O)O
InChIInChI=1S/C7H6N2O4/c10-6(11)2-1-5-8-3-4-9(5)7(12)13/h1-4H,(H,10,11)(H,12,13)
InChIKeyMSGLYJCPSAFPOP-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.51
Rot. Bonds2

About 2-(2-carboxyethenyl)imidazole-1-carboxylic acid

2-(2-carboxyethenyl)imidazole-1-carboxylic acid (PubChem CID 175601481) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-(2-carboxyethenyl)imidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethenyl)imidazole-1-carboxylic acid
PubChem CID175601481
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name2-(2-carboxyethenyl)imidazole-1-carboxylic acid
SMILESO=C(O)C=Cc1nccn1C(=O)O
InChIInChI=1S/C7H6N2O4/c10-6(11)2-1-5-8-3-4-9(5)7(12)13/h1-4H,(H,10,11)(H,12,13)
InChIKeyMSGLYJCPSAFPOP-UHFFFAOYSA-N
XLogP0.51
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one
CID 134316804
tert-butyl 2-formylimidazole-1-carboxylate
CID 23138513
3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
CID 66913319
(Z)-3-(1H-imidazol-2-yl)prop-2-enoic acid
CID 53230707
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
(E)-3-(1,3-oxazol-4-yl)prop-2-enoic acid
CID 83764652
(Z)-3-(1-benzylimidazol-2-yl)prop-2-enamide
CID 170877235
(E)-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-enoic acid
CID 146372520
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334
(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione
CID 90338930
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethenyl)imidazole-1-carboxylic acid?
The IUPAC name of 2-(2-carboxyethenyl)imidazole-1-carboxylic acid (CID 175601481) is 2-(2-carboxyethenyl)imidazole-1-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethenyl)imidazole-1-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethenyl)imidazole-1-carboxylic acid is O=C(O)C=Cc1nccn1C(=O)O.
What is the InChIKey of 2-(2-carboxyethenyl)imidazole-1-carboxylic acid?
The InChIKey is MSGLYJCPSAFPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c10-6(11)2-1-5-8-3-4-9(5)7(12)13/h1-4H,(H,10,11)(H,12,13).
What are the key properties of 2-(2-carboxyethenyl)imidazole-1-carboxylic acid?
2-(2-carboxyethenyl)imidazole-1-carboxylic acid has a molecular weight of 182.14 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethenyl)imidazole-1-carboxylic acid is sourced from PubChem (CID 175601481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).