1-isocyanato-4-phenylnaphthalene

C17H11NO — CID 19844171

IUPAC1-isocyanato-4-phenylnaphthalene
SMILESO=C=Nc1ccc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C17H11NO/c19-12-18-17-11-10-14(13-6-2-1-3-7-13)15-8-4-5-9-16(15)17/h1-11H
InChIKeyRDMOZEQTIAULEI-UHFFFAOYSA-N
MW245.28 g/mol
LogP4.47
Rot. Bonds2

About 1-isocyanato-4-phenylnaphthalene

1-isocyanato-4-phenylnaphthalene (PubChem CID 19844171) has the molecular formula C17H11NO and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-isocyanato-4-phenylnaphthalene.

Molecular Properties

Compound Name1-isocyanato-4-phenylnaphthalene
PubChem CID19844171
Molecular FormulaC17H11NO
Molecular Weight245.28 g/mol
Exact Mass245.08
IUPAC Name1-isocyanato-4-phenylnaphthalene
SMILESO=C=Nc1ccc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C17H11NO/c19-12-18-17-11-10-14(13-6-2-1-3-7-13)15-8-4-5-9-16(15)17/h1-11H
InChIKeyRDMOZEQTIAULEI-UHFFFAOYSA-N
XLogP4.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 54.47
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-isocyanato-4-phenylnaphthalene?
The IUPAC name of 1-isocyanato-4-phenylnaphthalene (CID 19844171) is 1-isocyanato-4-phenylnaphthalene.
What is the SMILES notation for 1-isocyanato-4-phenylnaphthalene?
The canonical SMILES for 1-isocyanato-4-phenylnaphthalene is O=C=Nc1ccc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 1-isocyanato-4-phenylnaphthalene?
The InChIKey is RDMOZEQTIAULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO/c19-12-18-17-11-10-14(13-6-2-1-3-7-13)15-8-4-5-9-16(15)17/h1-11H.
What are the key properties of 1-isocyanato-4-phenylnaphthalene?
1-isocyanato-4-phenylnaphthalene has a molecular weight of 245.28 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-phenylnaphthalene is sourced from PubChem (CID 19844171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).