(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate

C13H13ClN2O2 — CID 71912654

IUPAC(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nccn2C)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-9-3-4-10(7-11(9)14)13(17)18-8-12-15-5-6-16(12)2/h3-7H,8H2,1-2H3
InChIKeyXVLYKLSITQRHET-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.74
Rot. Bonds3

About (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate

(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate (PubChem CID 71912654) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
PubChem CID71912654
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nccn2C)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-9-3-4-10(7-11(9)14)13(17)18-8-12-15-5-6-16(12)2/h3-7H,8H2,1-2H3
InChIKeyXVLYKLSITQRHET-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate?
The IUPAC name of (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate (CID 71912654) is (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate is Cc1ccc(C(=O)OCc2nccn2C)cc1Cl.
What is the InChIKey of (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate?
The InChIKey is XVLYKLSITQRHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-3-4-10(7-11(9)14)13(17)18-8-12-15-5-6-16(12)2/h3-7H,8H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate?
(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate has a molecular weight of 264.71 g/mol, XLogP of 2.74, 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 3-chloro-4-methylbenzoate is sourced from PubChem (CID 71912654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).