1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone

C12H20N4O2 — CID 107047537

IUPAC1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCOC1(C(=O)Cc2nnn(C)n2)CCCCCC1
InChIInChI=1S/C12H20N4O2/c1-16-14-11(13-15-16)9-10(17)12(18-2)7-5-3-4-6-8-12/h3-9H2,1-2H3
InChIKeyXLKJVZALBYKPGS-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.06
Rot. Bonds4

About 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone

1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107047537) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107047537
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCOC1(C(=O)Cc2nnn(C)n2)CCCCCC1
InChIInChI=1S/C12H20N4O2/c1-16-14-11(13-15-16)9-10(17)12(18-2)7-5-3-4-6-8-12/h3-9H2,1-2H3
InChIKeyXLKJVZALBYKPGS-UHFFFAOYSA-N
XLogP1.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107047537) is 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone is COC1(C(=O)Cc2nnn(C)n2)CCCCCC1.
What is the InChIKey of 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is XLKJVZALBYKPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-16-14-11(13-15-16)9-10(17)12(18-2)7-5-3-4-6-8-12/h3-9H2,1-2H3.
What are the key properties of 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 252.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycycloheptyl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107047537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).