3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one

C9H17N5O2 — CID 107062297

IUPAC3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCOCCCC(N)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H17N5O2/c1-14-12-9(11-13-14)6-8(15)7(10)4-3-5-16-2/h7H,3-6,10H2,1-2H3
InChIKeyBLBRHJQJHJGMSS-UHFFFAOYSA-N
MW227.27 g/mol
LogP-0.92
Rot. Bonds7

About 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one

3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one (PubChem CID 107062297) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
PubChem CID107062297
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCOCCCC(N)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H17N5O2/c1-14-12-9(11-13-14)6-8(15)7(10)4-3-5-16-2/h7H,3-6,10H2,1-2H3
InChIKeyBLBRHJQJHJGMSS-UHFFFAOYSA-N
XLogP-0.92
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
The IUPAC name of 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one (CID 107062297) is 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one.
What is the SMILES notation for 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
The canonical SMILES for 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one is COCCCC(N)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
The InChIKey is BLBRHJQJHJGMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-14-12-9(11-13-14)6-8(15)7(10)4-3-5-16-2/h7H,3-6,10H2,1-2H3.
What are the key properties of 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one?
3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one has a molecular weight of 227.27 g/mol, XLogP of -0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxy-1-(2-methyltetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 107062297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).