(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid

C13H13BrClNO3 — CID 22591471

IUPAC(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid
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)
InChIKeyADUWKEHCNZXUAR-UHFFFAOYSA-N
MW346.61 g/mol
LogP5.24
Rot. Bonds1

About (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid

(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid (PubChem CID 22591471) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid.

Molecular Properties

Compound Name(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid
PubChem CID22591471
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid
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)
InChIKeyADUWKEHCNZXUAR-UHFFFAOYSA-N
XLogP5.24
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2-Tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid
CID 22140813
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
Butyl-(6-chloro-1-benzofuran-7-yl)carbamic acid
CID 149935430
N-(2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
CID 22140812
N-(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamate
CID 22591470

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid?
The IUPAC name of (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid (CID 22591471) is (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid.
What is the SMILES notation for (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid?
The canonical SMILES for (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid is CC(C)(C)c1oc2c(NC(=O)O)c(Cl)ccc2c1Br.
What is the InChIKey of (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid?
The InChIKey is ADUWKEHCNZXUAR-UHFFFAOYSA-N. 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).
What are the key properties of (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid?
(3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid has a molecular weight of 346.61 g/mol, XLogP of 5.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-tert-butyl-6-chloro-1-benzofuran-7-yl)carbamic acid is sourced from PubChem (CID 22591471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).