4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene

C17H23NO2 — CID 117436315

IUPAC4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCOc1ccc(C(C)(C)C)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C17H23NO2/c1-16(2,3)13-7-8-15(20-4)14(11-13)17(18-12-19)9-5-6-10-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyCHJOJDAWVUIRLP-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.10
Rot. Bonds3

About 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene

4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene (PubChem CID 117436315) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
PubChem CID117436315
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCOc1ccc(C(C)(C)C)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C17H23NO2/c1-16(2,3)13-7-8-15(20-4)14(11-13)17(18-12-19)9-5-6-10-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyCHJOJDAWVUIRLP-UHFFFAOYSA-N
XLogP4.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.10
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

4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
CID 117462031
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The IUPAC name of 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene (CID 117436315) is 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene.
What is the SMILES notation for 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The canonical SMILES for 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene is COc1ccc(C(C)(C)C)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The InChIKey is CHJOJDAWVUIRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,3)13-7-8-15(20-4)14(11-13)17(18-12-19)9-5-6-10-17/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene has a molecular weight of 273.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene is sourced from PubChem (CID 117436315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).