N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate

C13H13ClNO3- — CID 22140812

IUPACN-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
SMILESCC(C)(C)c1cc2ccc(Cl)c(NC(=O)[O-])c2o1
InChIInChI=1S/C13H14ClNO3/c1-13(2,3)9-6-7-4-5-8(14)10(11(7)18-9)15-12(16)17/h4-6,15H,1-3H3,(H,16,17)/p-1
InChIKeyXWCDFRBBIDOUHG-UHFFFAOYSA-M
MW266.70 g/mol
LogP3.14
Rot. Bonds1

About N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate

N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate (PubChem CID 22140812) has the molecular formula C13H13ClNO3- and a molecular weight of 266.70 g/mol. Its IUPAC name is N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate.

Molecular Properties

Compound NameN-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
PubChem CID22140812
Molecular FormulaC13H13ClNO3-
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC NameN-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
SMILESCC(C)(C)c1cc2ccc(Cl)c(NC(=O)[O-])c2o1
InChIInChI=1S/C13H14ClNO3/c1-13(2,3)9-6-7-4-5-8(14)10(11(7)18-9)15-12(16)17/h4-6,15H,1-3H3,(H,16,17)/p-1
InChIKeyXWCDFRBBIDOUHG-UHFFFAOYSA-M
XLogP3.14
TPSA65.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
The IUPAC name of N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate (CID 22140812) is N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate.
What is the SMILES notation for N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
The canonical SMILES for N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate is CC(C)(C)c1cc2ccc(Cl)c(NC(=O)[O-])c2o1.
What is the InChIKey of N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
The InChIKey is XWCDFRBBIDOUHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14ClNO3/c1-13(2,3)9-6-7-4-5-8(14)10(11(7)18-9)15-12(16)17/h4-6,15H,1-3H3,(H,16,17)/p-1.
What are the key properties of N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate has a molecular weight of 266.70 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate is sourced from PubChem (CID 22140812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).