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

C12H14ClNO3 — CID 20925

IUPAC(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc(Cl)c2c1OC(C)(C)C2
InChIInChI=1S/C12H14ClNO3/c1-12(2)6-7-8(13)4-5-9(10(7)17-12)16-11(15)14-3/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyZUIXATGNVPEOAZ-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.77
Rot. Bonds1

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

(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate (PubChem CID 20925) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate.

Molecular Properties

Compound Name(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
PubChem CID20925
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc(Cl)c2c1OC(C)(C)C2
InChIInChI=1S/C12H14ClNO3/c1-12(2)6-7-8(13)4-5-9(10(7)17-12)16-11(15)14-3/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyZUIXATGNVPEOAZ-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
The IUPAC name of (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate (CID 20925) is (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate.
What is the SMILES notation for (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
The canonical SMILES for (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate is CNC(=O)Oc1ccc(Cl)c2c1OC(C)(C)C2.
What is the InChIKey of (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
The InChIKey is ZUIXATGNVPEOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-12(2)6-7-8(13)4-5-9(10(7)17-12)16-11(15)14-3/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate?
(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate has a molecular weight of 255.70 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate is sourced from PubChem (CID 20925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).