6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene

C15H17NO2 — CID 117360107

IUPAC6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2cc(C3(N=C=O)CC3)ccc2O1
InChIInChI=1S/C15H17NO2/c1-14(2)6-5-11-9-12(3-4-13(11)18-14)15(7-8-15)16-10-17/h3-4,9H,5-8H2,1-2H3
InChIKeyNGKDPDBZRCPKAL-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.12
Rot. Bonds2

About 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene

6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene (PubChem CID 117360107) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
PubChem CID117360107
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2cc(C3(N=C=O)CC3)ccc2O1
InChIInChI=1S/C15H17NO2/c1-14(2)6-5-11-9-12(3-4-13(11)18-14)15(7-8-15)16-10-17/h3-4,9H,5-8H2,1-2H3
InChIKeyNGKDPDBZRCPKAL-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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Related Compounds

7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360106
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole
CID 117305668
5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 117330622
6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene
CID 88509714
7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran
CID 117493003
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
6-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole
CID 117305666
ethane;6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 143131950
7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene
CID 117360076
7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 117327361
7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene
CID 117330616

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene (CID 117360107) is 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene is CC1(C)CCc2cc(C3(N=C=O)CC3)ccc2O1.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
The InChIKey is NGKDPDBZRCPKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-14(2)6-5-11-9-12(3-4-13(11)18-14)15(7-8-15)16-10-17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene?
6-(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 6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene is sourced from PubChem (CID 117360107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).