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

C13H14ClNO4 — CID 13037458

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
SMILESCN(C(=O)Cl)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H14ClNO4/c1-13(2)7-8-5-4-6-9(10(8)19-13)18-12(17)15(3)11(14)16/h4-6H,7H2,1-3H3
InChIKeyUXPJLHIEHANJBM-UHFFFAOYSA-N
MW283.71 g/mol
LogP3.19
Rot. Bonds1

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

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate (PubChem CID 13037458) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
PubChem CID13037458
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
SMILESCN(C(=O)Cl)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H14ClNO4/c1-13(2)7-8-5-4-6-9(10(8)19-13)18-12(17)15(3)11(14)16/h4-6H,7H2,1-3H3
InChIKeyUXPJLHIEHANJBM-UHFFFAOYSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate (CID 13037458) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate is CN(C(=O)Cl)C(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate?
The InChIKey is UXPJLHIEHANJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-13(2)7-8-5-4-6-9(10(8)19-13)18-12(17)15(3)11(14)16/h4-6H,7H2,1-3H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate has a molecular weight of 283.71 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate is sourced from PubChem (CID 13037458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).