2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one

C11H8N4O — CID 123919970

IUPAC2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one
SMILES[C-]#[N+]c1ccc2c(c1)CCC(N=[N+]=[N-])C2=O
InChIInChI=1S/C11H8N4O/c1-13-8-3-4-9-7(6-8)2-5-10(11(9)16)14-15-12/h3-4,6,10H,2,5H2
InChIKeyZNGIRQQJRNBQSR-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.05
Rot. Bonds1

About 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one

2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 123919970) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one
PubChem CID123919970
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one
SMILES[C-]#[N+]c1ccc2c(c1)CCC(N=[N+]=[N-])C2=O
InChIInChI=1S/C11H8N4O/c1-13-8-3-4-9-7(6-8)2-5-10(11(9)16)14-15-12/h3-4,6,10H,2,5H2
InChIKeyZNGIRQQJRNBQSR-UHFFFAOYSA-N
XLogP3.05
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one (CID 123919970) is 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one is [C-]#[N+]c1ccc2c(c1)CCC(N=[N+]=[N-])C2=O.
What is the InChIKey of 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZNGIRQQJRNBQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c1-13-8-3-4-9-7(6-8)2-5-10(11(9)16)14-15-12/h3-4,6,10H,2,5H2.
What are the key properties of 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one?
2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 212.21 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-6-isocyano-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 123919970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).