2-azido-1-naphthalen-2-ylethanone

C12H9N3O — CID 22062410

IUPAC2-azido-1-naphthalen-2-ylethanone
SMILES[N-]=[N+]=NCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C12H9N3O/c13-15-14-8-12(16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyBSHJQZSIINMONZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP3.33
Rot. Bonds3

About 2-azido-1-naphthalen-2-ylethanone

2-azido-1-naphthalen-2-ylethanone (PubChem CID 22062410) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-azido-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-azido-1-naphthalen-2-ylethanone
PubChem CID22062410
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-azido-1-naphthalen-2-ylethanone
SMILES[N-]=[N+]=NCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C12H9N3O/c13-15-14-8-12(16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyBSHJQZSIINMONZ-UHFFFAOYSA-N
XLogP3.33
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 53.33
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': '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-1-naphthalen-2-ylethanone?
The IUPAC name of 2-azido-1-naphthalen-2-ylethanone (CID 22062410) is 2-azido-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-azido-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-azido-1-naphthalen-2-ylethanone is [N-]=[N+]=NCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-azido-1-naphthalen-2-ylethanone?
The InChIKey is BSHJQZSIINMONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-15-14-8-12(16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2.
What are the key properties of 2-azido-1-naphthalen-2-ylethanone?
2-azido-1-naphthalen-2-ylethanone has a molecular weight of 211.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-naphthalen-2-ylethanone is sourced from PubChem (CID 22062410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).