5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid

C14H12N2O4 — CID 5373361

IUPAC5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid
SMILESCOC(=O)c1ncn(/C=C/c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H12N2O4/c1-20-14(19)11-12(13(17)18)16(9-15-11)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)/b8-7+
InChIKeyVCGULSXVTZJZAQ-BQYQJAHWSA-N
MW272.26 g/mol
LogP2.00
Rot. Bonds4

About 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid

5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid (PubChem CID 5373361) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid
PubChem CID5373361
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid
SMILESCOC(=O)c1ncn(/C=C/c2ccccc2)c1C(=O)O
InChIInChI=1S/C14H12N2O4/c1-20-14(19)11-12(13(17)18)16(9-15-11)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)/b8-7+
InChIKeyVCGULSXVTZJZAQ-BQYQJAHWSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid (CID 5373361) is 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid is COC(=O)c1ncn(/C=C/c2ccccc2)c1C(=O)O.
What is the InChIKey of 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid?
The InChIKey is VCGULSXVTZJZAQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-14(19)11-12(13(17)18)16(9-15-11)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)/b8-7+.
What are the key properties of 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid?
5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 5373361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).