(2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate

C12H13NO4 — CID 57156705

IUPAC(2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)OC(C)(C)C2=O
InChIInChI=1S/C12H13NO4/c1-12(2)10(14)8-5-4-7(6-9(8)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChIKeyZXWKAHYVVRVLRI-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.76
Rot. Bonds1

About (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate

(2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate (PubChem CID 57156705) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate
PubChem CID57156705
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)OC(C)(C)C2=O
InChIInChI=1S/C12H13NO4/c1-12(2)10(14)8-5-4-7(6-9(8)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChIKeyZXWKAHYVVRVLRI-UHFFFAOYSA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate?
The IUPAC name of (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate (CID 57156705) is (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate.
What is the SMILES notation for (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate?
The canonical SMILES for (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)OC(C)(C)C2=O.
What is the InChIKey of (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate?
The InChIKey is ZXWKAHYVVRVLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)10(14)8-5-4-7(6-9(8)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15).
What are the key properties of (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate?
(2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate has a molecular weight of 235.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate is sourced from PubChem (CID 57156705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).