2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene

C16H21NO2 — CID 117402345

IUPAC2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene
SMILESCc1cccc(OC(C)C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C16H21NO2/c1-12(2)19-14-8-6-7-13(3)15(14)16(17-11-18)9-4-5-10-16/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyIZYBSCPQAXFEJY-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.89
Rot. Bonds4

About 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene

2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene (PubChem CID 117402345) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene
PubChem CID117402345
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene
SMILESCc1cccc(OC(C)C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C16H21NO2/c1-12(2)19-14-8-6-7-13(3)15(14)16(17-11-18)9-4-5-10-16/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyIZYBSCPQAXFEJY-UHFFFAOYSA-N
XLogP3.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.89
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'}

Analyze 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene?
The IUPAC name of 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene (CID 117402345) is 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene.
What is the SMILES notation for 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene?
The canonical SMILES for 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene is Cc1cccc(OC(C)C)c1C1(N=C=O)CCCC1.
What is the InChIKey of 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene?
The InChIKey is IZYBSCPQAXFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)19-14-8-6-7-13(3)15(14)16(17-11-18)9-4-5-10-16/h6-8,12H,4-5,9-10H2,1-3H3.
What are the key properties of 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene?
2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene has a molecular weight of 259.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene is sourced from PubChem (CID 117402345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).