(2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate

C13H17NO3 — CID 20911

IUPAC(2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc(C)c2c1OC(C)(C)C2
InChIInChI=1S/C13H17NO3/c1-8-5-6-10(16-12(15)14-4)11-9(8)7-13(2,3)17-11/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyFMGLKNCPXAFVRR-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.43
Rot. Bonds1

About (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate

(2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate (PubChem CID 20911) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate.

Molecular Properties

Compound Name(2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
PubChem CID20911
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc(C)c2c1OC(C)(C)C2
InChIInChI=1S/C13H17NO3/c1-8-5-6-10(16-12(15)14-4)11-9(8)7-13(2,3)17-11/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyFMGLKNCPXAFVRR-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
The IUPAC name of (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate (CID 20911) is (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate.
What is the SMILES notation for (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
The canonical SMILES for (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate is CNC(=O)Oc1ccc(C)c2c1OC(C)(C)C2.
What is the InChIKey of (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
The InChIKey is FMGLKNCPXAFVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-5-6-10(16-12(15)14-4)11-9(8)7-13(2,3)17-11/h5-6H,7H2,1-4H3,(H,14,15).
What are the key properties of (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
(2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate has a molecular weight of 235.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate is sourced from PubChem (CID 20911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).