2-isocyanatoanthracene

C15H9NO — CID 3014959

IUPAC2-isocyanatoanthracene
SMILESO=C=Nc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C15H9NO/c17-10-16-15-6-5-13-7-11-3-1-2-4-12(11)8-14(13)9-15/h1-9H
InChIKeyBAPCPEHKRFAZAL-UHFFFAOYSA-N
MW219.24 g/mol
LogP3.96
Rot. Bonds1

About 2-isocyanatoanthracene

2-isocyanatoanthracene (PubChem CID 3014959) has the molecular formula C15H9NO and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-isocyanatoanthracene.

Molecular Properties

Compound Name2-isocyanatoanthracene
PubChem CID3014959
Molecular FormulaC15H9NO
Molecular Weight219.24 g/mol
Exact Mass219.07
IUPAC Name2-isocyanatoanthracene
SMILESO=C=Nc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C15H9NO/c17-10-16-15-6-5-13-7-11-3-1-2-4-12(11)8-14(13)9-15/h1-9H
InChIKeyBAPCPEHKRFAZAL-UHFFFAOYSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 53.96
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-isocyanatoanthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoanthracene?
The IUPAC name of 2-isocyanatoanthracene (CID 3014959) is 2-isocyanatoanthracene.
What is the SMILES notation for 2-isocyanatoanthracene?
The canonical SMILES for 2-isocyanatoanthracene is O=C=Nc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 2-isocyanatoanthracene?
The InChIKey is BAPCPEHKRFAZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO/c17-10-16-15-6-5-13-7-11-3-1-2-4-12(11)8-14(13)9-15/h1-9H.
What are the key properties of 2-isocyanatoanthracene?
2-isocyanatoanthracene has a molecular weight of 219.24 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoanthracene is sourced from PubChem (CID 3014959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).