1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid

C13H20N2O3 — CID 175228920

IUPAC1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid
SMILESCCCCCCN1c2ccoc2N(C)C1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-4-5-6-8-15-10-7-9-18-12(10)14(2)11(15)13(16)17/h7,9,11H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyPOACZFOBMHGQAA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.53
Rot. Bonds6

About 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid

1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid (PubChem CID 175228920) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid
PubChem CID175228920
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid
SMILESCCCCCCN1c2ccoc2N(C)C1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-4-5-6-8-15-10-7-9-18-12(10)14(2)11(15)13(16)17/h7,9,11H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyPOACZFOBMHGQAA-UHFFFAOYSA-N
XLogP2.53
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
The IUPAC name of 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid (CID 175228920) is 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
The canonical SMILES for 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid is CCCCCCN1c2ccoc2N(C)C1C(=O)O.
What is the InChIKey of 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
The InChIKey is POACZFOBMHGQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-4-5-6-8-15-10-7-9-18-12(10)14(2)11(15)13(16)17/h7,9,11H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid is sourced from PubChem (CID 175228920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).