[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene

C15H19NO2 — CID 115045614

IUPAC[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene
SMILESO=C=NCC1(COCc2ccccc2)CCCC1
InChIInChI=1S/C15H19NO2/c17-13-16-11-15(8-4-5-9-15)12-18-10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-12H2
InChIKeyVASDTRLARCEGNV-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.10
Rot. Bonds6

About [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene

[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene (PubChem CID 115045614) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene.

Molecular Properties

Compound Name[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene
PubChem CID115045614
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene
SMILESO=C=NCC1(COCc2ccccc2)CCCC1
InChIInChI=1S/C15H19NO2/c17-13-16-11-15(8-4-5-9-15)12-18-10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-12H2
InChIKeyVASDTRLARCEGNV-UHFFFAOYSA-N
XLogP3.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.10
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

[1-(phenylmethoxymethyl)cyclopentyl]methanol
CID 83671115
acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene
CID 87059240
N-methyl-1-[1-(phenylmethoxymethyl)cyclopentyl]methanamine
CID 102940486
1-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
CID 97033912
2-methyl-N-[[1-(phenylmethoxymethyl)cyclopentyl]methyl]propan-2-amine
CID 102940491
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
N-[[1-(phenylmethoxymethyl)cyclobutyl]methyl]propan-2-amine
CID 102940549
3,3-bis(phenylmethoxymethyl)azetidine
CID 139666551
2-[1-(phenylmethoxymethyl)cyclopropyl]ethanamine
CID 65480359
5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene
CID 165445741
[4,4-dimethoxy-1-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 134289630
[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
CID 90964575

Frequently Asked Questions

What is the IUPAC name of [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene?
The IUPAC name of [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene (CID 115045614) is [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene.
What is the SMILES notation for [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene?
The canonical SMILES for [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene is O=C=NCC1(COCc2ccccc2)CCCC1.
What is the InChIKey of [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene?
The InChIKey is VASDTRLARCEGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c17-13-16-11-15(8-4-5-9-15)12-18-10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-12H2.
What are the key properties of [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene?
[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene has a molecular weight of 245.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene is sourced from PubChem (CID 115045614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).