2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride

C16H22ClN3O — CID 139798911

IUPAC2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)CN=[N+]=[N-])ccc21.Cl
InChIInChI=1S/C16H21N3O.ClH/c1-15(2)7-8-16(3,4)13-9-11(5-6-12(13)15)14(20)10-18-19-17;/h5-6,9H,7-8,10H2,1-4H3;1H
InChIKeyWFPCWIOIHIJNAF-UHFFFAOYSA-N
MW307.83 g/mol
LogP4.95
Rot. Bonds3

About 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride

2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride (PubChem CID 139798911) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride
PubChem CID139798911
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)CN=[N+]=[N-])ccc21.Cl
InChIInChI=1S/C16H21N3O.ClH/c1-15(2)7-8-16(3,4)13-9-11(5-6-12(13)15)14(20)10-18-19-17;/h5-6,9H,7-8,10H2,1-4H3;1H
InChIKeyWFPCWIOIHIJNAF-UHFFFAOYSA-N
XLogP4.95
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 54.95
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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride?
The IUPAC name of 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride (CID 139798911) is 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride?
The canonical SMILES for 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride is CC1(C)CCC(C)(C)c2cc(C(=O)CN=[N+]=[N-])ccc21.Cl.
What is the InChIKey of 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride?
The InChIKey is WFPCWIOIHIJNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.ClH/c1-15(2)7-8-16(3,4)13-9-11(5-6-12(13)15)14(20)10-18-19-17;/h5-6,9H,7-8,10H2,1-4H3;1H.
What are the key properties of 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride?
2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride has a molecular weight of 307.83 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 139798911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).