7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran

C10H9NO2 — CID 117277211

IUPAC7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NCc1cccc2c1OCC2
InChIInChI=1S/C10H9NO2/c12-7-11-6-9-3-1-2-8-4-5-13-10(8)9/h1-3H,4-6H2
InChIKeyZUUCWDYHSWOJCT-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.46
Rot. Bonds2

About 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran

7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran (PubChem CID 117277211) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
PubChem CID117277211
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NCc1cccc2c1OCC2
InChIInChI=1S/C10H9NO2/c12-7-11-6-9-3-1-2-8-4-5-13-10(8)9/h1-3H,4-6H2
InChIKeyZUUCWDYHSWOJCT-UHFFFAOYSA-N
XLogP1.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.46
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-7-yl)-N'-hydroxyethanimidamide
CID 83878008
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699
6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117283360
3-(2,3-dihydro-1-benzofuran-7-yl)-2-methylpropanal
CID 114746856
8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 117290751
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]propan-2-amine
CID 114746763
7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
CID 83481550
ethane;7-methyl-2,3-dihydro-1-benzofuran
CID 91503061
ethyl 2-(2,3-dihydro-1-benzofuran-7-ylmethylamino)-1,3-dihydroindene-2-carboxylate
CID 59314171
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-amine
CID 131577312
3-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpropan-1-amine
CID 114746889

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran (CID 117277211) is 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran is O=C=NCc1cccc2c1OCC2.
What is the InChIKey of 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is ZUUCWDYHSWOJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-7-11-6-9-3-1-2-8-4-5-13-10(8)9/h1-3H,4-6H2.
What are the key properties of 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 175.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 117277211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).