7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene

C14H15NO2 — CID 117330616

IUPAC7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene
SMILESO=C=NC1(c2ccc3c(c2)COCC3)CCC1
InChIInChI=1S/C14H15NO2/c16-10-15-14(5-1-6-14)13-3-2-11-4-7-17-9-12(11)8-13/h2-3,8H,1,4-7,9H2
InChIKeyRMRHEXOAGPDHJC-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.47
Rot. Bonds2

About 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene

7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene (PubChem CID 117330616) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene
PubChem CID117330616
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene
SMILESO=C=NC1(c2ccc3c(c2)COCC3)CCC1
InChIInChI=1S/C14H15NO2/c16-10-15-14(5-1-6-14)13-3-2-11-4-7-17-9-12(11)8-13/h2-3,8H,1,4-7,9H2
InChIKeyRMRHEXOAGPDHJC-UHFFFAOYSA-N
XLogP2.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.47
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

5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene
CID 117360076
1-(3,4-dihydro-1H-isochromen-6-yl)cyclobutan-1-amine
CID 82608600
5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 117330622
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117414054
2-amino-4-(1-isocyanatocyclobutyl)phenol
CID 117113035
4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
CID 117399521
6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360107
2-[1-(3,4-dihydro-1H-isochromen-7-yl)cyclopropyl]acetic acid
CID 84795332
7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360106
5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole
CID 117305668
7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 117327361

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene (CID 117330616) is 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene is O=C=NC1(c2ccc3c(c2)COCC3)CCC1.
What is the InChIKey of 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene?
The InChIKey is RMRHEXOAGPDHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-10-15-14(5-1-6-14)13-3-2-11-4-7-17-9-12(11)8-13/h2-3,8H,1,4-7,9H2.
What are the key properties of 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene?
7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene has a molecular weight of 229.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 117330616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).