ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one

C10H22N4O2 — CID 142506364

IUPACethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
SMILESCC.CC.CC(=O)COCCc1nn[nH]n1
InChIInChI=1S/C6H10N4O2.2C2H6/c1-5(11)4-12-3-2-6-7-9-10-8-6;2*1-2/h2-4H2,1H3,(H,7,8,9,10);2*1-2H3
InChIKeyOOPFHVPXOQIAHC-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.40
Rot. Bonds5

About ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one

ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one (PubChem CID 142506364) has the molecular formula C10H22N4O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one.

Molecular Properties

Compound Nameethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
PubChem CID142506364
Molecular FormulaC10H22N4O2
Molecular Weight230.31 g/mol
Exact Mass230.17
IUPAC Nameethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
SMILESCC.CC.CC(=O)COCCc1nn[nH]n1
InChIInChI=1S/C6H10N4O2.2C2H6/c1-5(11)4-12-3-2-6-7-9-10-8-6;2*1-2/h2-4H2,1H3,(H,7,8,9,10);2*1-2H3
InChIKeyOOPFHVPXOQIAHC-UHFFFAOYSA-N
XLogP1.40
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
CID 129259356
3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
CID 129259586
3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
CID 146424573
1-(2H-tetrazol-5-ylmethoxy)propan-2-one
CID 157049060

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
The IUPAC name of ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one (CID 142506364) is ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one.
What is the SMILES notation for ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
The canonical SMILES for ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one is CC.CC.CC(=O)COCCc1nn[nH]n1.
What is the InChIKey of ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
The InChIKey is OOPFHVPXOQIAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.2C2H6/c1-5(11)4-12-3-2-6-7-9-10-8-6;2*1-2/h2-4H2,1H3,(H,7,8,9,10);2*1-2H3.
What are the key properties of ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one has a molecular weight of 230.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one is sourced from PubChem (CID 142506364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).