7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene

C15H17NO2 — CID 117360076

IUPAC7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene
SMILESCC1CCc2ccc(C3(N=C=O)CCC3)cc2O1
InChIInChI=1S/C15H17NO2/c1-11-3-4-12-5-6-13(9-14(12)18-11)15(16-10-17)7-2-8-15/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyGTIYWGZFFDGCHD-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.12
Rot. Bonds2

About 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene

7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene (PubChem CID 117360076) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene
PubChem CID117360076
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene
SMILESCC1CCc2ccc(C3(N=C=O)CCC3)cc2O1
InChIInChI=1S/C15H17NO2/c1-11-3-4-12-5-6-13(9-14(12)18-11)15(16-10-17)7-2-8-15/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyGTIYWGZFFDGCHD-UHFFFAOYSA-N
XLogP3.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.12
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'}

Analyze 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene?
The IUPAC name of 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene (CID 117360076) is 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene?
The canonical SMILES for 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene is CC1CCc2ccc(C3(N=C=O)CCC3)cc2O1.
What is the InChIKey of 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene?
The InChIKey is GTIYWGZFFDGCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11-3-4-12-5-6-13(9-14(12)18-11)15(16-10-17)7-2-8-15/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene?
7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene has a molecular weight of 243.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 117360076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).