7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene

C15H17NO — CID 117327361

IUPAC7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCCc2ccc(C3(N=C=O)CC3)cc21
InChIInChI=1S/C15H17NO/c1-11-3-2-4-12-5-6-13(9-14(11)12)15(7-8-15)16-10-17/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyDQSUJYTVLOMHAV-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.45
Rot. Bonds2

About 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene

7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 117327361) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID117327361
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCCc2ccc(C3(N=C=O)CC3)cc21
InChIInChI=1S/C15H17NO/c1-11-3-2-4-12-5-6-13(9-14(11)12)15(7-8-15)16-10-17/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyDQSUJYTVLOMHAV-UHFFFAOYSA-N
XLogP3.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene (CID 117327361) is 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene is CC1CCCc2ccc(C3(N=C=O)CC3)cc21.
What is the InChIKey of 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is DQSUJYTVLOMHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-3-2-4-12-5-6-13(9-14(11)12)15(7-8-15)16-10-17/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene?
7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 227.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 117327361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).