1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one

C12H20N4O2 — CID 146144052

IUPAC1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one
SMILESCn1nnn(CC2CCCC23CCOCC3)c1=O
InChIInChI=1S/C12H20N4O2/c1-15-11(17)16(14-13-15)9-10-3-2-4-12(10)5-7-18-8-6-12/h10H,2-9H2,1H3
InChIKeySMHNMPSBKVWRPD-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.57
Rot. Bonds2

About 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one

1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one (PubChem CID 146144052) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one
PubChem CID146144052
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one
SMILESCn1nnn(CC2CCCC23CCOCC3)c1=O
InChIInChI=1S/C12H20N4O2/c1-15-11(17)16(14-13-15)9-10-3-2-4-12(10)5-7-18-8-6-12/h10H,2-9H2,1H3
InChIKeySMHNMPSBKVWRPD-UHFFFAOYSA-N
XLogP0.57
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one?
The IUPAC name of 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one (CID 146144052) is 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one?
The canonical SMILES for 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one is Cn1nnn(CC2CCCC23CCOCC3)c1=O.
What is the InChIKey of 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one?
The InChIKey is SMHNMPSBKVWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-15-11(17)16(14-13-15)9-10-3-2-4-12(10)5-7-18-8-6-12/h10H,2-9H2,1H3.
What are the key properties of 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one?
1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one has a molecular weight of 252.32 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(8-oxaspiro[4.5]decan-4-ylmethyl)tetrazol-5-one is sourced from PubChem (CID 146144052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).