methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate

C13H15ClN2O4 — CID 13241354

IUPACmethyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
SMILESCOC(=O)NN(C(=O)Cl)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H15ClN2O4/c1-13(2)7-8-5-4-6-9(10(8)20-13)16(11(14)17)15-12(18)19-3/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeySXEOIUVZVSDXLO-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.84
Rot. Bonds1

About methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate

methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate (PubChem CID 13241354) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
PubChem CID13241354
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Namemethyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
SMILESCOC(=O)NN(C(=O)Cl)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H15ClN2O4/c1-13(2)7-8-5-4-6-9(10(8)20-13)16(11(14)17)15-12(18)19-3/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeySXEOIUVZVSDXLO-UHFFFAOYSA-N
XLogP2.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
tert-butyl N-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamate
CID 69419090
(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
CID 70451992
dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
CID 88730693
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
CID 64507724
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-propan-2-ylurea
CID 134105455
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-fluorophenyl)methyl]carbamate
CID 171378487
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate
CID 80573673
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244

Frequently Asked Questions

What is the IUPAC name of methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
The IUPAC name of methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate (CID 13241354) is methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate.
What is the SMILES notation for methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
The canonical SMILES for methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate is COC(=O)NN(C(=O)Cl)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
The InChIKey is SXEOIUVZVSDXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-13(2)7-8-5-4-6-9(10(8)20-13)16(11(14)17)15-12(18)19-3/h4-6H,7H2,1-3H3,(H,15,18).
What are the key properties of methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate?
methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate has a molecular weight of 298.73 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate is sourced from PubChem (CID 13241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).