(1-methylimidazol-2-yl)methyl propanoate

C8H12N2O2 — CID 166101479

IUPAC(1-methylimidazol-2-yl)methyl propanoate
SMILESCCC(=O)OCc1nccn1C
InChIInChI=1S/C8H12N2O2/c1-3-8(11)12-6-7-9-4-5-10(7)2/h4-5H,3,6H2,1-2H3
InChIKeyKBHTWNZKHVLEEW-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.87
Rot. Bonds3

About (1-methylimidazol-2-yl)methyl propanoate

(1-methylimidazol-2-yl)methyl propanoate (PubChem CID 166101479) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl propanoate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl propanoate
PubChem CID166101479
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(1-methylimidazol-2-yl)methyl propanoate
SMILESCCC(=O)OCc1nccn1C
InChIInChI=1S/C8H12N2O2/c1-3-8(11)12-6-7-9-4-5-10(7)2/h4-5H,3,6H2,1-2H3
InChIKeyKBHTWNZKHVLEEW-UHFFFAOYSA-N
XLogP0.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate
CID 160821391
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
N'-[(1-methylimidazol-2-yl)methyl]propanimidamide
CID 63293400
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate
CID 75399571
ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
CID 79738546
(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
CID 71912654
3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
CID 116594114
3-amino-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 116549035
(1-methylimidazol-2-yl)methyl 4-(cyclopropylcarbamoyl)benzoate
CID 75399574
(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate
CID 75515501
ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate
CID 114531178

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl propanoate?
The IUPAC name of (1-methylimidazol-2-yl)methyl propanoate (CID 166101479) is (1-methylimidazol-2-yl)methyl propanoate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl propanoate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl propanoate is CCC(=O)OCc1nccn1C.
What is the InChIKey of (1-methylimidazol-2-yl)methyl propanoate?
The InChIKey is KBHTWNZKHVLEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-8(11)12-6-7-9-4-5-10(7)2/h4-5H,3,6H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)methyl propanoate?
(1-methylimidazol-2-yl)methyl propanoate has a molecular weight of 168.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl propanoate is sourced from PubChem (CID 166101479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).