(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate

C11H11ClO4 — CID 67793213

IUPAC(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
SMILESCC1(C)Cc2cc(Cl)cc(OC(=O)O)c2O1
InChIInChI=1S/C11H11ClO4/c1-11(2)5-6-3-7(12)4-8(9(6)16-11)15-10(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyHRHYZOXEVPMXQF-UHFFFAOYSA-N
MW242.66 g/mol
LogP3.11
Rot. Bonds1

About (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate

(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate (PubChem CID 67793213) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
PubChem CID67793213
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
SMILESCC1(C)Cc2cc(Cl)cc(OC(=O)O)c2O1
InChIInChI=1S/C11H11ClO4/c1-11(2)5-6-3-7(12)4-8(9(6)16-11)15-10(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyHRHYZOXEVPMXQF-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate 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

1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 58294043
7-bromo-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 15052932
5-chloro-2,2-dimethyl-7-phenyl-3H-1-benzofuran
CID 145039185
N-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]hydroxylamine
CID 87389172
5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117491903
7-(2-bromoethyl)-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 175293076
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
7-bromo-5-chloro-2-methyl-3H-1-benzofuran-2-carboxylic acid
CID 162469817
carbonic acid;5-chloro-7-[[4-(cyclopropylmethyl)phenoxy]methyl]-2,2-dimethyl-3H-1-benzofuran
CID 89454504
2-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 154486373
1-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-amine
CID 117382918
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate?
The IUPAC name of (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate (CID 67793213) is (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate.
What is the SMILES notation for (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate?
The canonical SMILES for (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate is CC1(C)Cc2cc(Cl)cc(OC(=O)O)c2O1.
What is the InChIKey of (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate?
The InChIKey is HRHYZOXEVPMXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-11(2)5-6-3-7(12)4-8(9(6)16-11)15-10(13)14/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate?
(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate has a molecular weight of 242.66 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate is sourced from PubChem (CID 67793213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).