1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide

C11H13N3O3 — CID 158971807

IUPAC1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide
SMILESCCc1ccccc1OCCN=[N+]=[N-].O=C=O
InChIInChI=1S/C10H13N3O.CO2/c1-2-9-5-3-4-6-10(9)14-8-7-12-13-11;2-1-3/h3-6H,2,7-8H2,1H3;
InChIKeyJNXJYPKZBULIIR-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.35
Rot. Bonds5

About 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide

1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide (PubChem CID 158971807) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide.

Molecular Properties

Compound Name1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide
PubChem CID158971807
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide
SMILESCCc1ccccc1OCCN=[N+]=[N-].O=C=O
InChIInChI=1S/C10H13N3O.CO2/c1-2-9-5-3-4-6-10(9)14-8-7-12-13-11;2-1-3/h3-6H,2,7-8H2,1H3;
InChIKeyJNXJYPKZBULIIR-UHFFFAOYSA-N
XLogP2.35
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

1-(2-azidoethyl)-2-ethoxybenzene
CID 150018068
1-(2-azidoethoxy)-2-methylsulfanylbenzene
CID 63648483
1-(2-azidoethoxy)-2,3-dimethylbenzene
CID 61397204
1-(2-chloroethoxy)-2-ethylbenzene
CID 43173826
ethane;1-ethyl-2-(2-fluoroethoxy)benzene
CID 170716854
1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
1-ethyl-2-heptoxybenzene
CID 22723794
N-[2-(2-ethylphenoxy)ethyl]propan-1-amine
CID 43364346
2-(2-ethylphenoxy)ethyl methanesulfonate
CID 19809138
1-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 167050498
5-(2-ethylphenoxy)pentan-1-ol
CID 62228052
2-(2-ethylphenoxy)-N-methylethanamine;hydrochloride
CID 44665206

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide?
The IUPAC name of 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide (CID 158971807) is 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide.
What is the SMILES notation for 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide?
The canonical SMILES for 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide is CCc1ccccc1OCCN=[N+]=[N-].O=C=O.
What is the InChIKey of 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide?
The InChIKey is JNXJYPKZBULIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O.CO2/c1-2-9-5-3-4-6-10(9)14-8-7-12-13-11;2-1-3/h3-6H,2,7-8H2,1H3;.
What are the key properties of 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide?
1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide has a molecular weight of 235.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethoxy)-2-ethylbenzene;carbon dioxide is sourced from PubChem (CID 158971807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).