4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran

C16H17NO3 — CID 117431005

IUPAC4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
SMILESCOc1ccc(C2(N=C=O)CCCC2)c2cc(C)oc12
InChIInChI=1S/C16H17NO3/c1-11-9-12-13(5-6-14(19-2)15(12)20-11)16(17-10-18)7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLKAHIEUAHRCCHU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.85
Rot. Bonds3

About 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran

4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran (PubChem CID 117431005) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran.

Molecular Properties

Compound Name4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
PubChem CID117431005
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
SMILESCOc1ccc(C2(N=C=O)CCCC2)c2cc(C)oc12
InChIInChI=1S/C16H17NO3/c1-11-9-12-13(5-6-14(19-2)15(12)20-11)16(17-10-18)7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLKAHIEUAHRCCHU-UHFFFAOYSA-N
XLogP3.85
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(7-methoxy-2-methyl-1-benzofuran-4-yl)cyclopentyl]methanamine
CID 117402303
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
CID 117436166
2-(7-methoxy-2-methyl-1-benzofuran-4-yl)-2-methylpyrrolidine
CID 82622635
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran?
The IUPAC name of 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran (CID 117431005) is 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran.
What is the SMILES notation for 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran?
The canonical SMILES for 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran is COc1ccc(C2(N=C=O)CCCC2)c2cc(C)oc12.
What is the InChIKey of 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran?
The InChIKey is LKAHIEUAHRCCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-9-12-13(5-6-14(19-2)15(12)20-11)16(17-10-18)7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran?
4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran has a molecular weight of 271.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran is sourced from PubChem (CID 117431005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).