3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid

C16H16N2O2 — CID 70393135

IUPAC3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid
SMILESC=CCc1cccc(CC=C)c1-n1cncc1C(=O)O
InChIInChI=1S/C16H16N2O2/c1-3-6-12-8-5-9-13(7-4-2)15(12)18-11-17-10-14(18)16(19)20/h3-5,8-11H,1-2,6-7H2,(H,19,20)
InChIKeyBSIHSRVDCOZSSS-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.03
Rot. Bonds6

About 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid

3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 70393135) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid
PubChem CID70393135
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid
SMILESC=CCc1cccc(CC=C)c1-n1cncc1C(=O)O
InChIInChI=1S/C16H16N2O2/c1-3-6-12-8-5-9-13(7-4-2)15(12)18-11-17-10-14(18)16(19)20/h3-5,8-11H,1-2,6-7H2,(H,19,20)
InChIKeyBSIHSRVDCOZSSS-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid (CID 70393135) is 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid is C=CCc1cccc(CC=C)c1-n1cncc1C(=O)O.
What is the InChIKey of 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is BSIHSRVDCOZSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-6-12-8-5-9-13(7-4-2)15(12)18-11-17-10-14(18)16(19)20/h3-5,8-11H,1-2,6-7H2,(H,19,20).
What are the key properties of 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid?
3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(prop-2-enyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70393135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).