1-(1-isocyanatoethyl)naphthalene

C13H11NO — CID 602753

IUPAC1-(1-isocyanatoethyl)naphthalene
SMILESCC(N=C=O)c1cccc2ccccc12
InChIInChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3
InChIKeyGONOHGQPZFXJOJ-UHFFFAOYSA-N
MW197.24 g/mol
LogP3.24
Rot. Bonds2

About 1-(1-isocyanatoethyl)naphthalene

1-(1-isocyanatoethyl)naphthalene (PubChem CID 602753) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-(1-isocyanatoethyl)naphthalene.

Molecular Properties

Compound Name1-(1-isocyanatoethyl)naphthalene
PubChem CID602753
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name1-(1-isocyanatoethyl)naphthalene
SMILESCC(N=C=O)c1cccc2ccccc12
InChIInChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3
InChIKeyGONOHGQPZFXJOJ-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 53.24
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-(1-isocyanatoethyl)naphthalene?
The IUPAC name of 1-(1-isocyanatoethyl)naphthalene (CID 602753) is 1-(1-isocyanatoethyl)naphthalene.
What is the SMILES notation for 1-(1-isocyanatoethyl)naphthalene?
The canonical SMILES for 1-(1-isocyanatoethyl)naphthalene is CC(N=C=O)c1cccc2ccccc12.
What is the InChIKey of 1-(1-isocyanatoethyl)naphthalene?
The InChIKey is GONOHGQPZFXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3.
What are the key properties of 1-(1-isocyanatoethyl)naphthalene?
1-(1-isocyanatoethyl)naphthalene has a molecular weight of 197.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoethyl)naphthalene is sourced from PubChem (CID 602753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).