7-(isocyanatomethyl)-3-methyl-1-benzofuran

C11H9NO2 — CID 117280756

IUPAC7-(isocyanatomethyl)-3-methyl-1-benzofuran
SMILESCc1coc2c(CN=C=O)cccc12
InChIInChI=1S/C11H9NO2/c1-8-6-14-11-9(5-12-7-13)3-2-4-10(8)11/h2-4,6H,5H2,1H3
InChIKeyFMCGESMNRKTNOD-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.58
Rot. Bonds2

About 7-(isocyanatomethyl)-3-methyl-1-benzofuran

7-(isocyanatomethyl)-3-methyl-1-benzofuran (PubChem CID 117280756) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 7-(isocyanatomethyl)-3-methyl-1-benzofuran.

Molecular Properties

Compound Name7-(isocyanatomethyl)-3-methyl-1-benzofuran
PubChem CID117280756
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name7-(isocyanatomethyl)-3-methyl-1-benzofuran
SMILESCc1coc2c(CN=C=O)cccc12
InChIInChI=1S/C11H9NO2/c1-8-6-14-11-9(5-12-7-13)3-2-4-10(8)11/h2-4,6H,5H2,1H3
InChIKeyFMCGESMNRKTNOD-UHFFFAOYSA-N
XLogP2.58
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.58
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-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
CID 117355279
7-chloro-3-methyl-1-benzofuran
CID 67275578
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984
3-methyl-1-benzofuran-7-carboxylic acid
CID 15643781
2-(isocyanatomethyl)phenol
CID 89330095
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
3-methyl-7-nitro-1-benzofuran
CID 10241335
3-methyl-7-phenylmethoxy-1-benzofuran
CID 126750980
3,9-dimethylbenzo[g][1]benzofuran
CID 172538502

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanatomethyl)-3-methyl-1-benzofuran?
The IUPAC name of 7-(isocyanatomethyl)-3-methyl-1-benzofuran (CID 117280756) is 7-(isocyanatomethyl)-3-methyl-1-benzofuran.
What is the SMILES notation for 7-(isocyanatomethyl)-3-methyl-1-benzofuran?
The canonical SMILES for 7-(isocyanatomethyl)-3-methyl-1-benzofuran is Cc1coc2c(CN=C=O)cccc12.
What is the InChIKey of 7-(isocyanatomethyl)-3-methyl-1-benzofuran?
The InChIKey is FMCGESMNRKTNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-8-6-14-11-9(5-12-7-13)3-2-4-10(8)11/h2-4,6H,5H2,1H3.
What are the key properties of 7-(isocyanatomethyl)-3-methyl-1-benzofuran?
7-(isocyanatomethyl)-3-methyl-1-benzofuran has a molecular weight of 187.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanatomethyl)-3-methyl-1-benzofuran is sourced from PubChem (CID 117280756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).