4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid

C10H14N2O3 — CID 96775420

IUPAC4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid
SMILESCn1cnc(C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C10H14N2O3/c1-12-6-8(11-7-12)10(9(13)14)2-4-15-5-3-10/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyYHTFVVKXNMFAHE-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.55
Rot. Bonds2

About 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid

4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid (PubChem CID 96775420) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid
PubChem CID96775420
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid
SMILESCn1cnc(C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C10H14N2O3/c1-12-6-8(11-7-12)10(9(13)14)2-4-15-5-3-10/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyYHTFVVKXNMFAHE-UHFFFAOYSA-N
XLogP0.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid (CID 96775420) is 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid is Cn1cnc(C2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid?
The InChIKey is YHTFVVKXNMFAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-12-6-8(11-7-12)10(9(13)14)2-4-15-5-3-10/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid?
4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-4-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 96775420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).