(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate

C12H13NO4 — CID 27999

IUPAC(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2=O
InChIInChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChIKeyWXNZYYXXILQTKX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.76
Rot. Bonds1

About (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate

(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate (PubChem CID 27999) 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-7-yl) N-methylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate
PubChem CID27999
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2=O
InChIInChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChIKeyWXNZYYXXILQTKX-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

Analyze (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbofuran
CID 2566
7-Methoxybenzofuran-3(2H)-one
CID 2818112
7-Benzofuranol, 7-(N-methylcarbamate)
CID 20921
2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl (~2~H_3_)methylcarbamate
CID 16212192
[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3586836
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3614880
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3761758
[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 5134765
[2-methoxy-4-[(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 72166106
(2,2-dimethyl-3-oxo-1-benzofuran-6-yl) N-methylcarbamate
CID 57156705
Dimethyl-7-benzofuranyl methylcarbamate
CID 129736428
(Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl dimethylcarbamate
CID 1760540

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate?
The IUPAC name of (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate (CID 27999) is (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate.
What is the SMILES notation for (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate?
The canonical SMILES for (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate is CNC(=O)Oc1cccc2c1OC(C)(C)C2=O.
What is the InChIKey of (2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate?
The InChIKey is WXNZYYXXILQTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)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-7-yl) N-methylcarbamate?
(2,2-dimethyl-3-oxo-1-benzofuran-7-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-7-yl) N-methylcarbamate is sourced from PubChem (CID 27999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).