[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene

C13H15NO2 — CID 11863571

IUPAC[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene
SMILESO=C=N[C@H]1CCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H15NO2/c15-10-14-12-7-4-8-13(12)16-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m0/s1
InChIKeyOBCLNTYESQZKFV-STQMWFEESA-N
MW217.27 g/mol
LogP2.46
Rot. Bonds4

About [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene

[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene (PubChem CID 11863571) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene.

Molecular Properties

Compound Name[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene
PubChem CID11863571
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene
SMILESO=C=N[C@H]1CCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H15NO2/c15-10-14-12-7-4-8-13(12)16-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m0/s1
InChIKeyOBCLNTYESQZKFV-STQMWFEESA-N
XLogP2.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.46
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 [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene
CID 11863569
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene
CID 115038299
[(1R,2R)-2-phenylmethoxycyclopentyl]azanium
CID 11863648
(4-isocyanatocyclohexyl)oxymethylbenzene
CID 59767924
2-[(1S,2R)-2-phenylmethoxycyclopentyl]isoindole-1,3-dione
CID 68810098
trans-(1R,2R)-2-phenylmethoxycyclopentan-1-amine;hydrobromide
CID 18681682
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
2-(2-phenylmethoxycyclopentyl)acetic acid
CID 115040131
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
trans-(1R,2R)-N-methyl-2-phenylmethoxycyclopentan-1-amine
CID 58216107
(1S,2S,6R)-2-chloro-6-phenylmethoxycyclohexan-1-ol
CID 15936956

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene?
The IUPAC name of [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene (CID 11863571) is [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene.
What is the SMILES notation for [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene?
The canonical SMILES for [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene is O=C=N[C@H]1CCC[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene?
The InChIKey is OBCLNTYESQZKFV-STQMWFEESA-N. The full InChI is InChI=1S/C13H15NO2/c15-10-14-12-7-4-8-13(12)16-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m0/s1.
What are the key properties of [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene?
[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene has a molecular weight of 217.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene is sourced from PubChem (CID 11863571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).