4-(1H-imidazol-2-yl)oxane-4-carboxylic acid

C9H12N2O3 — CID 96757410

IUPAC4-(1H-imidazol-2-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ncc[nH]2)CCOCC1
InChIInChI=1S/C9H12N2O3/c12-8(13)9(1-5-14-6-2-9)7-10-3-4-11-7/h3-4H,1-2,5-6H2,(H,10,11)(H,12,13)
InChIKeyCRKVSBKBDCMABB-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.54
Rot. Bonds2

About 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid

4-(1H-imidazol-2-yl)oxane-4-carboxylic acid (PubChem CID 96757410) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)oxane-4-carboxylic acid
PubChem CID96757410
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-(1H-imidazol-2-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ncc[nH]2)CCOCC1
InChIInChI=1S/C9H12N2O3/c12-8(13)9(1-5-14-6-2-9)7-10-3-4-11-7/h3-4H,1-2,5-6H2,(H,10,11)(H,12,13)
InChIKeyCRKVSBKBDCMABB-UHFFFAOYSA-N
XLogP0.54
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid
CID 96790013
4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid
CID 96758455
4-(3,4-dichlorophenyl)oxane-4-carboxylic acid
CID 43164279
4-(5-methyl-1,2-oxazol-3-yl)oxane-4-carboxylic acid
CID 96776388
4-(2-methyl-1,3-oxazol-4-yl)oxane-4-carboxylic acid
CID 96613959
1-[2-(1H-imidazol-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117394127
4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid
CID 130545140
4-(3-methylimidazol-4-yl)oxane-4-carboxylic acid
CID 96775421
4-(2-methylphenyl)oxane-4-carboxylic acid
CID 18524018
4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid
CID 79424956
4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid
CID 96797414
4-(1,4-dimethylpyrazol-3-yl)oxane-4-carboxylic acid
CID 96797413

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid (CID 96757410) is 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid is O=C(O)C1(c2ncc[nH]2)CCOCC1.
What is the InChIKey of 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid?
The InChIKey is CRKVSBKBDCMABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-8(13)9(1-5-14-6-2-9)7-10-3-4-11-7/h3-4H,1-2,5-6H2,(H,10,11)(H,12,13).
What are the key properties of 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid?
4-(1H-imidazol-2-yl)oxane-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 96757410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).