1-cyclopropyl-4-isocyanatonaphthalene

C14H11NO — CID 134246857

IUPAC1-cyclopropyl-4-isocyanatonaphthalene
SMILESO=C=Nc1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C14H11NO/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6H2
InChIKeyHRECGAIJTARRBA-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.68
Rot. Bonds2

About 1-cyclopropyl-4-isocyanatonaphthalene

1-cyclopropyl-4-isocyanatonaphthalene (PubChem CID 134246857) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-cyclopropyl-4-isocyanatonaphthalene.

Molecular Properties

Compound Name1-cyclopropyl-4-isocyanatonaphthalene
PubChem CID134246857
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name1-cyclopropyl-4-isocyanatonaphthalene
SMILESO=C=Nc1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C14H11NO/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6H2
InChIKeyHRECGAIJTARRBA-UHFFFAOYSA-N
XLogP3.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.68
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 1-cyclopropyl-4-isocyanatonaphthalene?
The IUPAC name of 1-cyclopropyl-4-isocyanatonaphthalene (CID 134246857) is 1-cyclopropyl-4-isocyanatonaphthalene.
What is the SMILES notation for 1-cyclopropyl-4-isocyanatonaphthalene?
The canonical SMILES for 1-cyclopropyl-4-isocyanatonaphthalene is O=C=Nc1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 1-cyclopropyl-4-isocyanatonaphthalene?
The InChIKey is HRECGAIJTARRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6H2.
What are the key properties of 1-cyclopropyl-4-isocyanatonaphthalene?
1-cyclopropyl-4-isocyanatonaphthalene has a molecular weight of 209.25 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-isocyanatonaphthalene is sourced from PubChem (CID 134246857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).