3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one

C7H13N5O — CID 107061888

IUPAC3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)C(C)(C)N)n1
InChIInChI=1S/C7H13N5O/c1-7(2,8)5(13)4-6-9-11-12(3)10-6/h4,8H2,1-3H3
InChIKeyUFRHWECEHZHWLC-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.94
Rot. Bonds3

About 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one

3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107061888) has the molecular formula C7H13N5O and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107061888
Molecular FormulaC7H13N5O
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)C(C)(C)N)n1
InChIInChI=1S/C7H13N5O/c1-7(2,8)5(13)4-6-9-11-12(3)10-6/h4,8H2,1-3H3
InChIKeyUFRHWECEHZHWLC-UHFFFAOYSA-N
XLogP-0.94
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107061888) is 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is Cn1nnc(CC(=O)C(C)(C)N)n1.
What is the InChIKey of 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is UFRHWECEHZHWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-7(2,8)5(13)4-6-9-11-12(3)10-6/h4,8H2,1-3H3.
What are the key properties of 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 183.21 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107061888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).