4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole

C15H17NO4 — CID 117440083

IUPAC4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
SMILESCOCc1ccc2c(c1C1(N=C=O)CCCC1)OCO2
InChIInChI=1S/C15H17NO4/c1-18-8-11-4-5-12-14(20-10-19-12)13(11)15(16-9-17)6-2-3-7-15/h4-5H,2-3,6-8,10H2,1H3
InChIKeyMJLKCHVIXOZSFT-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.67
Rot. Bonds4

About 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole

4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole (PubChem CID 117440083) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
PubChem CID117440083
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
SMILESCOCc1ccc2c(c1C1(N=C=O)CCCC1)OCO2
InChIInChI=1S/C15H17NO4/c1-18-8-11-4-5-12-14(20-10-19-12)13(11)15(16-9-17)6-2-3-7-15/h4-5H,2-3,6-8,10H2,1H3
InChIKeyMJLKCHVIXOZSFT-UHFFFAOYSA-N
XLogP2.67
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene
CID 117477006
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117494692
[1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclobutyl]methanamine
CID 117412716
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
CID 117418332

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole?
The IUPAC name of 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole (CID 117440083) is 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole.
What is the SMILES notation for 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole?
The canonical SMILES for 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole is COCc1ccc2c(c1C1(N=C=O)CCCC1)OCO2.
What is the InChIKey of 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole?
The InChIKey is MJLKCHVIXOZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-18-8-11-4-5-12-14(20-10-19-12)13(11)15(16-9-17)6-2-3-7-15/h4-5H,2-3,6-8,10H2,1H3.
What are the key properties of 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole?
4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole has a molecular weight of 275.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole is sourced from PubChem (CID 117440083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).