1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene

C13H17N3O — CID 102197770

IUPAC1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene
SMILESCCOCC1(c2ccccc2N=[N+]=[N-])CCC1
InChIInChI=1S/C13H17N3O/c1-2-17-10-13(8-5-9-13)11-6-3-4-7-12(11)15-16-14/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyDLHMGYMSPAECOG-UHFFFAOYSA-N
MW231.30 g/mol
LogP4.09
Rot. Bonds5

About 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene

1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene (PubChem CID 102197770) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene.

Molecular Properties

Compound Name1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene
PubChem CID102197770
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene
SMILESCCOCC1(c2ccccc2N=[N+]=[N-])CCC1
InChIInChI=1S/C13H17N3O/c1-2-17-10-13(8-5-9-13)11-6-3-4-7-12(11)15-16-14/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyDLHMGYMSPAECOG-UHFFFAOYSA-N
XLogP4.09
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 54.09
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 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene?
The IUPAC name of 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene (CID 102197770) is 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene.
What is the SMILES notation for 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene?
The canonical SMILES for 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene is CCOCC1(c2ccccc2N=[N+]=[N-])CCC1.
What is the InChIKey of 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene?
The InChIKey is DLHMGYMSPAECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-17-10-13(8-5-9-13)11-6-3-4-7-12(11)15-16-14/h3-4,6-7H,2,5,8-10H2,1H3.
What are the key properties of 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene?
1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene has a molecular weight of 231.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-[1-(ethoxymethyl)cyclobutyl]benzene is sourced from PubChem (CID 102197770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).