4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid

C10H14N2O3 — CID 96775421

IUPAC4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid
SMILESCn1cncc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C10H14N2O3/c1-12-7-11-6-8(12)10(9(13)14)2-4-15-5-3-10/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyOBIVXJWHQLGMHB-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.55
Rot. Bonds2

About 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid

4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid (PubChem CID 96775421) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid
PubChem CID96775421
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid
SMILESCn1cncc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C10H14N2O3/c1-12-7-11-6-8(12)10(9(13)14)2-4-15-5-3-10/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyOBIVXJWHQLGMHB-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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Related Compounds

1-(3-methylimidazol-4-yl)cyclopentane-1-carboxylic acid
CID 82401114
4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid
CID 130545140
4-(1,4-dimethylpyrazol-3-yl)oxane-4-carboxylic acid
CID 96797413
4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid
CID 96797414
4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid
CID 96758455
4-(2-methylphenyl)oxane-4-carboxylic acid
CID 18524018
[4-(aminomethyl)oxan-4-yl]-(3-methylimidazol-4-yl)methanol
CID 79125466
4-(2-methyl-1,3-oxazol-4-yl)oxane-4-carboxylic acid
CID 96613959
4-(5-methyl-1,2-oxazol-3-yl)oxane-4-carboxylic acid
CID 96776388
2-(3-methylimidazol-4-yl)-2-oxoacetic acid
CID 82416720
4-imidazol-1-yloxane-4-carboxylic acid
CID 82235125
4-methyl-4-(3-methylimidazol-4-yl)piperidine
CID 114717460

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid (CID 96775421) is 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid is Cn1cncc1C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid?
The InChIKey is OBIVXJWHQLGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-12-7-11-6-8(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-(3-methylimidazol-4-yl)oxane-4-carboxylic acid?
4-(3-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-(3-methylimidazol-4-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 96775421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).