[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene

C14H17NO2 — CID 115038299

IUPAC[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene
SMILESO=C=NCC1CCCC1OCc1ccccc1
InChIInChI=1S/C14H17NO2/c16-11-15-9-13-7-4-8-14(13)17-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-10H2
InChIKeyNQLARYCCCOGEJF-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.71
Rot. Bonds5

About [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene

[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene (PubChem CID 115038299) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene.

Molecular Properties

Compound Name[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene
PubChem CID115038299
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene
SMILESO=C=NCC1CCCC1OCc1ccccc1
InChIInChI=1S/C14H17NO2/c16-11-15-9-13-7-4-8-14(13)17-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-10H2
InChIKeyNQLARYCCCOGEJF-UHFFFAOYSA-N
XLogP2.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
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

[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene
CID 11863571
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
2-(2-phenylmethoxycyclopentyl)acetic acid
CID 115040131
[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene
CID 11863569
CID 15200792
CID 15200792
trans-(1R,2R)-2-phenylmethoxycyclopentan-1-amine;hydrobromide
CID 18681682
[(1R,2R)-2-phenylmethoxycyclopentyl]azanium
CID 11863648
[(1R,2R)-2-(2,2-dimethoxyethyl)cyclopentyl]oxymethylbenzene
CID 122394514
2,2-bis(phenylmethoxy)-3-(2-phenylmethoxycyclopentyl)propanoic acid
CID 67809766
bromo-[(1S,2S)-2-phenylmethoxycyclohexyl]mercury
CID 134981077
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565

Frequently Asked Questions

What is the IUPAC name of [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene?
The IUPAC name of [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene (CID 115038299) is [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene.
What is the SMILES notation for [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene?
The canonical SMILES for [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene is O=C=NCC1CCCC1OCc1ccccc1.
What is the InChIKey of [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene?
The InChIKey is NQLARYCCCOGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-11-15-9-13-7-4-8-14(13)17-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-10H2.
What are the key properties of [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene?
[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene has a molecular weight of 231.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene is sourced from PubChem (CID 115038299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).