6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran

C12H13NO2 — CID 105455223

IUPAC6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran
SMILESCC(C)(N=C=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C12H13NO2/c1-12(2,13-8-14)10-4-3-9-5-6-15-11(9)7-10/h3-4,7H,5-6H2,1-2H3
InChIKeyLYYASIKMCKXVQK-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.19
Rot. Bonds2

About 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran

6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran (PubChem CID 105455223) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran
PubChem CID105455223
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran
SMILESCC(C)(N=C=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C12H13NO2/c1-12(2,13-8-14)10-4-3-9-5-6-15-11(9)7-10/h3-4,7H,5-6H2,1-2H3
InChIKeyLYYASIKMCKXVQK-UHFFFAOYSA-N
XLogP2.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1-benzofuran-6-yl)-2-methylpropan-1-amine
CID 105426380
6-isocyanato-2,3-dihydro-1-benzofuran
CID 83914245
1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)propan-2-ol
CID 82401989
methyl 2-(2,3-dihydro-1-benzofuran-6-yl)-2-methylpropanoate
CID 105475567
2-(2,3-dihydro-1-benzofuran-6-yl)-2-fluoropropan-1-amine
CID 105426382
6-nitroso-2,3-dihydro-1-benzofuran
CID 143738609
6-(2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran
CID 59832132
2-(3,4-dihydro-2H-chromen-7-yl)-2-methylpropan-1-amine
CID 105426400
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
CID 116866512
2,3-dihydro-1-benzofuran-6-yl-methyl-methylimino-oxo-λ6-sulfane
CID 164866947
6-ethyl-2,3-dihydro-1-benzofuran
CID 59981216
1-(2,3-dihydro-1-benzofuran-6-yl)ethanamine;hydrochloride
CID 91758963

Frequently Asked Questions

What is the IUPAC name of 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran (CID 105455223) is 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran is CC(C)(N=C=O)c1ccc2c(c1)OCC2.
What is the InChIKey of 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran?
The InChIKey is LYYASIKMCKXVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,13-8-14)10-4-3-9-5-6-15-11(9)7-10/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran?
6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran has a molecular weight of 203.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 105455223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).