1H-imidazol-5-ylmethyl acetate

C6H8N2O2 — CID 13043002

IUPAC1H-imidazol-5-ylmethyl acetate
SMILESCC(=O)OCc1cnc[nH]1
InChIInChI=1S/C6H8N2O2/c1-5(9)10-3-6-2-7-4-8-6/h2,4H,3H2,1H3,(H,7,8)
InChIKeyDWFVOYGDFIDRJK-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.47
Rot. Bonds2

About 1H-imidazol-5-ylmethyl acetate

1H-imidazol-5-ylmethyl acetate (PubChem CID 13043002) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1H-imidazol-5-ylmethyl acetate.

Molecular Properties

Compound Name1H-imidazol-5-ylmethyl acetate
PubChem CID13043002
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1H-imidazol-5-ylmethyl acetate
SMILESCC(=O)OCc1cnc[nH]1
InChIInChI=1S/C6H8N2O2/c1-5(9)10-3-6-2-7-4-8-6/h2,4H,3H2,1H3,(H,7,8)
InChIKeyDWFVOYGDFIDRJK-UHFFFAOYSA-N
XLogP0.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1H-imidazol-5-ylmethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1H-imidazole-5-carboxylate
CID 565661
Ethyl 4(5)-imidazolecarboxylate
CID 99170
ethyl 2-methyl-1H-imidazole-4-carboxylate
CID 572715
Ethyl 2-amino-1H-imidazole-5-carboxylate
CID 573233
methyl 2-amino-1H-imidazole-4-carboxylate
CID 588062
Imidazole, 4-acetoxyethyl-
CID 129927816
methyl 2-methyl-1H-imidazole-4-carboxylate
CID 13432302
4-(methoxymethyl)-1H-imidazole
CID 21401481
ethyl 2-chloro-1H-imidazole-5-carboxylate
CID 72213220
methyl 2-bromo-1H-imidazole-5-carboxylate
CID 72214250
ethyl 2-bromo-1H-imidazole-4-carboxylate hydrochloride
CID 176210170
Ethyl 2-(tert-butyl)-1H-imidazole-5-carboxylate
CID 3006268

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-ylmethyl acetate?
The IUPAC name of 1H-imidazol-5-ylmethyl acetate (CID 13043002) is 1H-imidazol-5-ylmethyl acetate.
What is the SMILES notation for 1H-imidazol-5-ylmethyl acetate?
The canonical SMILES for 1H-imidazol-5-ylmethyl acetate is CC(=O)OCc1cnc[nH]1.
What is the InChIKey of 1H-imidazol-5-ylmethyl acetate?
The InChIKey is DWFVOYGDFIDRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-5(9)10-3-6-2-7-4-8-6/h2,4H,3H2,1H3,(H,7,8).
What are the key properties of 1H-imidazol-5-ylmethyl acetate?
1H-imidazol-5-ylmethyl acetate has a molecular weight of 140.14 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-ylmethyl acetate is sourced from PubChem (CID 13043002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).