4,5-dihydroimidazol-1-yl 3-methylbenzoate

C11H12N2O2 — CID 67903943

IUPAC4,5-dihydroimidazol-1-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)ON2C=NCC2)c1
InChIInChI=1S/C11H12N2O2/c1-9-3-2-4-10(7-9)11(14)15-13-6-5-12-8-13/h2-4,7-8H,5-6H2,1H3
InChIKeyIGKRQYCWAIWKCK-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.41
Rot. Bonds2

About 4,5-dihydroimidazol-1-yl 3-methylbenzoate

4,5-dihydroimidazol-1-yl 3-methylbenzoate (PubChem CID 67903943) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4,5-dihydroimidazol-1-yl 3-methylbenzoate.

Molecular Properties

Compound Name4,5-dihydroimidazol-1-yl 3-methylbenzoate
PubChem CID67903943
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4,5-dihydroimidazol-1-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)ON2C=NCC2)c1
InChIInChI=1S/C11H12N2O2/c1-9-3-2-4-10(7-9)11(14)15-13-6-5-12-8-13/h2-4,7-8H,5-6H2,1H3
InChIKeyIGKRQYCWAIWKCK-UHFFFAOYSA-N
XLogP1.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroimidazol-1-yl 3-methylbenzoate?
The IUPAC name of 4,5-dihydroimidazol-1-yl 3-methylbenzoate (CID 67903943) is 4,5-dihydroimidazol-1-yl 3-methylbenzoate.
What is the SMILES notation for 4,5-dihydroimidazol-1-yl 3-methylbenzoate?
The canonical SMILES for 4,5-dihydroimidazol-1-yl 3-methylbenzoate is Cc1cccc(C(=O)ON2C=NCC2)c1.
What is the InChIKey of 4,5-dihydroimidazol-1-yl 3-methylbenzoate?
The InChIKey is IGKRQYCWAIWKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-9-3-2-4-10(7-9)11(14)15-13-6-5-12-8-13/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4,5-dihydroimidazol-1-yl 3-methylbenzoate?
4,5-dihydroimidazol-1-yl 3-methylbenzoate has a molecular weight of 204.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazol-1-yl 3-methylbenzoate is sourced from PubChem (CID 67903943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).