2-isocyanato-7-methyl-1-benzofuran

C10H7NO2 — CID 83816438

IUPAC2-isocyanato-7-methyl-1-benzofuran
SMILESCc1cccc2cc(N=C=O)oc12
InChIInChI=1S/C10H7NO2/c1-7-3-2-4-8-5-9(11-6-12)13-10(7)8/h2-5H,1H3
InChIKeyLVXDJEOZXAGDAY-UHFFFAOYSA-N
MW173.17 g/mol
LogP2.71
Rot. Bonds1

About 2-isocyanato-7-methyl-1-benzofuran

2-isocyanato-7-methyl-1-benzofuran (PubChem CID 83816438) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-isocyanato-7-methyl-1-benzofuran.

Molecular Properties

Compound Name2-isocyanato-7-methyl-1-benzofuran
PubChem CID83816438
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name2-isocyanato-7-methyl-1-benzofuran
SMILESCc1cccc2cc(N=C=O)oc12
InChIInChI=1S/C10H7NO2/c1-7-3-2-4-8-5-9(11-6-12)13-10(7)8/h2-5H,1H3
InChIKeyLVXDJEOZXAGDAY-UHFFFAOYSA-N
XLogP2.71
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 52.71
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

7-methyl-1-benzofuran-2-carbaldehyde
CID 10511153
2-isocyanato-1,7-dimethylindole
CID 83817553
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
5-bromo-2-isocyanato-1-benzofuran
CID 83824561
1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440950
2-isocyanato-3-methylphenol
CID 45082878
(7-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methanone
CID 112614517
2-(methoxymethyl)-7-methyl-1-benzofuran
CID 117186379
2-(2-chloroethyl)-7-methyl-1-benzofuran
CID 114732789
3-butyl-8-methylchromen-2-one
CID 162411292
3-methoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 114728058
N,N-dibenzyl-7-methyl-1-benzofuran-2-carboxamide
CID 100795337

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-7-methyl-1-benzofuran?
The IUPAC name of 2-isocyanato-7-methyl-1-benzofuran (CID 83816438) is 2-isocyanato-7-methyl-1-benzofuran.
What is the SMILES notation for 2-isocyanato-7-methyl-1-benzofuran?
The canonical SMILES for 2-isocyanato-7-methyl-1-benzofuran is Cc1cccc2cc(N=C=O)oc12.
What is the InChIKey of 2-isocyanato-7-methyl-1-benzofuran?
The InChIKey is LVXDJEOZXAGDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c1-7-3-2-4-8-5-9(11-6-12)13-10(7)8/h2-5H,1H3.
What are the key properties of 2-isocyanato-7-methyl-1-benzofuran?
2-isocyanato-7-methyl-1-benzofuran has a molecular weight of 173.17 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-7-methyl-1-benzofuran is sourced from PubChem (CID 83816438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).