1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene

C14H17NO2 — CID 117334446

IUPAC1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
SMILESCOCc1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C14H17NO2/c1-17-10-12-4-6-13(7-5-12)14(15-11-16)8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyBPPKABBFEWMLOM-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.94
Rot. Bonds4

About 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene

1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene (PubChem CID 117334446) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
PubChem CID117334446
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
SMILESCOCc1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C14H17NO2/c1-17-10-12-4-6-13(7-5-12)14(15-11-16)8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyBPPKABBFEWMLOM-UHFFFAOYSA-N
XLogP2.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.94
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-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155
2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene
CID 117477006
4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
CID 117112635
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-[4-(methoxymethyl)phenyl]cyclopentan-1-amine
CID 117294034
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117385253
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine
CID 117482469
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene (CID 117334446) is 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene is COCc1ccc(C2(N=C=O)CCCC2)cc1.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene?
The InChIKey is BPPKABBFEWMLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-10-12-4-6-13(7-5-12)14(15-11-16)8-2-3-9-14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene?
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene has a molecular weight of 231.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene is sourced from PubChem (CID 117334446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).