7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene

C15H17NO2 — CID 117360106

IUPAC7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2ccc(C3(N=C=O)CC3)cc2O1
InChIInChI=1S/C15H17NO2/c1-14(2)6-5-11-3-4-12(9-13(11)18-14)15(7-8-15)16-10-17/h3-4,9H,5-8H2,1-2H3
InChIKeyGOPRPLUFXWLWFM-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.12
Rot. Bonds2

About 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene

7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene (PubChem CID 117360106) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene.

Molecular Properties

Compound Name7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
PubChem CID117360106
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2ccc(C3(N=C=O)CC3)cc2O1
InChIInChI=1S/C15H17NO2/c1-14(2)6-5-11-3-4-12(9-13(11)18-14)15(7-8-15)16-10-17/h3-4,9H,5-8H2,1-2H3
InChIKeyGOPRPLUFXWLWFM-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
The IUPAC name of 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene (CID 117360106) is 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene.
What is the SMILES notation for 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
The canonical SMILES for 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene is CC1(C)CCc2ccc(C3(N=C=O)CC3)cc2O1.
What is the InChIKey of 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
The InChIKey is GOPRPLUFXWLWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-14(2)6-5-11-3-4-12(9-13(11)18-14)15(7-8-15)16-10-17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene 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-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene is sourced from PubChem (CID 117360106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).