benzyl 2-(5-methylimidazol-1-yl)acetate

C13H14N2O2 — CID 118639372

IUPACbenzyl 2-(5-methylimidazol-1-yl)acetate
SMILESCc1cncn1CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-11-7-14-10-15(11)8-13(16)17-9-12-5-3-2-4-6-12/h2-7,10H,8-9H2,1H3
InChIKeyAAWCDTCKYLMJQC-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.93
Rot. Bonds4

About benzyl 2-(5-methylimidazol-1-yl)acetate

benzyl 2-(5-methylimidazol-1-yl)acetate (PubChem CID 118639372) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is benzyl 2-(5-methylimidazol-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(5-methylimidazol-1-yl)acetate
PubChem CID118639372
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namebenzyl 2-(5-methylimidazol-1-yl)acetate
SMILESCc1cncn1CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-11-7-14-10-15(11)8-13(16)17-9-12-5-3-2-4-6-12/h2-7,10H,8-9H2,1H3
InChIKeyAAWCDTCKYLMJQC-UHFFFAOYSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(4-methylpyrazol-1-yl)acetate
CID 121256178
methane;2-(5-methylimidazol-1-yl)acetic acid
CID 159313681
benzyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938253
benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
CID 134434153
benzyl 2-methylsulfanylacetate
CID 89146896
(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696724
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
N-[3-(5-methylimidazol-1-yl)propyl]-2-phenylacetamide
CID 18722753
benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate
CID 154951679
benzyl propanoate;hydrochloride
CID 140986165
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5-methylimidazol-1-yl)acetate?
The IUPAC name of benzyl 2-(5-methylimidazol-1-yl)acetate (CID 118639372) is benzyl 2-(5-methylimidazol-1-yl)acetate.
What is the SMILES notation for benzyl 2-(5-methylimidazol-1-yl)acetate?
The canonical SMILES for benzyl 2-(5-methylimidazol-1-yl)acetate is Cc1cncn1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(5-methylimidazol-1-yl)acetate?
The InChIKey is AAWCDTCKYLMJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-11-7-14-10-15(11)8-13(16)17-9-12-5-3-2-4-6-12/h2-7,10H,8-9H2,1H3.
What are the key properties of benzyl 2-(5-methylimidazol-1-yl)acetate?
benzyl 2-(5-methylimidazol-1-yl)acetate has a molecular weight of 230.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5-methylimidazol-1-yl)acetate is sourced from PubChem (CID 118639372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).