3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one

C9H16N6O — CID 107052712

IUPAC3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2nnn(C)n2)C1=O
InChIInChI=1S/C9H16N6O/c1-7-9(16)15(5-3-4-10-7)6-8-11-13-14(2)12-8/h7,10H,3-6H2,1-2H3
InChIKeyQGTGFUMLDDJKRF-UHFFFAOYSA-N
MW224.27 g/mol
LogP-1.08
Rot. Bonds2

About 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one

3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one (PubChem CID 107052712) has the molecular formula C9H16N6O and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one
PubChem CID107052712
Molecular FormulaC9H16N6O
Molecular Weight224.27 g/mol
Exact Mass224.14
IUPAC Name3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2nnn(C)n2)C1=O
InChIInChI=1S/C9H16N6O/c1-7-9(16)15(5-3-4-10-7)6-8-11-13-14(2)12-8/h7,10H,3-6H2,1-2H3
InChIKeyQGTGFUMLDDJKRF-UHFFFAOYSA-N
XLogP-1.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one (CID 107052712) is 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one is CC1NCCCN(Cc2nnn(C)n2)C1=O.
What is the InChIKey of 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is QGTGFUMLDDJKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O/c1-7-9(16)15(5-3-4-10-7)6-8-11-13-14(2)12-8/h7,10H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one?
3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 224.27 g/mol, XLogP of -1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 107052712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).