N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate

C13H12BrClNO3- — CID 22591470

IUPACN-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
SMILESCC(C)(C)c1oc2c(NC(=O)[O-])c(Cl)ccc2c1Br
InChIInChI=1S/C13H13BrClNO3/c1-13(2,3)11-8(14)6-4-5-7(15)9(10(6)19-11)16-12(17)18/h4-5,16H,1-3H3,(H,17,18)/p-1
InChIKeyADUWKEHCNZXUAR-UHFFFAOYSA-M
MW345.60 g/mol
LogP3.90
Rot. Bonds1

About N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate

N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate (PubChem CID 22591470) has the molecular formula C13H12BrClNO3- and a molecular weight of 345.60 g/mol. Its IUPAC name is N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate.

Molecular Properties

Compound NameN-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
PubChem CID22591470
Molecular FormulaC13H12BrClNO3-
Molecular Weight345.60 g/mol
Exact Mass343.97
IUPAC NameN-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
SMILESCC(C)(C)c1oc2c(NC(=O)[O-])c(Cl)ccc2c1Br
InChIInChI=1S/C13H13BrClNO3/c1-13(2,3)11-8(14)6-4-5-7(15)9(10(6)19-11)16-12(17)18/h4-5,16H,1-3H3,(H,17,18)/p-1
InChIKeyADUWKEHCNZXUAR-UHFFFAOYSA-M
XLogP3.90
TPSA65.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid
CID 22140813
(3-Bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid
CID 22591471
7-Amino-3-bromo-6-chlorobenzofuran
CID 22591482
(6-Chloro-7-benzofuranyl)carbamic acid 1,1-dimethylethyl ester
CID 68577429
(6-Chloro-1-benzofuran-7-yl)carbamic acid
CID 69698262
(3-Bromo-6-chloro-7-benzofuranyl)carbamic acid 1,1-dimethylethyl ester
CID 69783157
(3-Bromo-6-chloro-1-benzofuran-7-yl)carbamic acid
CID 70004173
3-Bromo-7-(2,6-dichlorobenzoylamino)-2-methylbenzo[b]furan
CID 70199045
N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
CID 22140812

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
The IUPAC name of N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate (CID 22591470) is N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate.
What is the SMILES notation for N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
The canonical SMILES for N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate is CC(C)(C)c1oc2c(NC(=O)[O-])c(Cl)ccc2c1Br.
What is the InChIKey of N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
The InChIKey is ADUWKEHCNZXUAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13BrClNO3/c1-13(2,3)11-8(14)6-4-5-7(15)9(10(6)19-11)16-12(17)18/h4-5,16H,1-3H3,(H,17,18)/p-1.
What are the key properties of N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate?
N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate has a molecular weight of 345.60 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate is sourced from PubChem (CID 22591470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).