5-(imidazol-1-ylmethyl)furan-2-carboxylic acid

C9H8N2O3 — CID 3154177

IUPAC5-(imidazol-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccnc2)o1
InChIInChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
InChIKeyNNJVURHBCVIUHK-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.22
Rot. Bonds3

About 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid

5-(imidazol-1-ylmethyl)furan-2-carboxylic acid (PubChem CID 3154177) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(imidazol-1-ylmethyl)furan-2-carboxylic acid
PubChem CID3154177
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name5-(imidazol-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccnc2)o1
InChIInChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
InChIKeyNNJVURHBCVIUHK-UHFFFAOYSA-N
XLogP1.22
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid (CID 3154177) is 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(Cn2ccnc2)o1.
What is the InChIKey of 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid?
The InChIKey is NNJVURHBCVIUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13).
What are the key properties of 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid?
5-(imidazol-1-ylmethyl)furan-2-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazol-1-ylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 3154177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).